Crystallography Open Database

Information card for entry 7120808

7120807 << 7120808 >> 7120809

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Coordinates	7120808.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PgC3OH, Pro, DMF, Mg
Chemical name	C-propan-3-ol pyrogallol[4]arene, Proline, dimethylformamide, magnesium
Formula	C276 H258 Mg24 N8 O140
Calculated formula	C276 H258 Mg24 N8 O140
SMILES	c1c2c3c4c5c1C(CCCO)c1cc6c7O[Mg]89([OH2])[O]%10[Mg]%11%12Oc%13c%14C(CCCO)c%15cc%16C(CCCO)c%17cc%18C(CCCO)c%19cc(c%20c%21c%19O[Mg]%19%22%23Oc%24c%25cc(c%26c%24[O]%19[Mg](O3)([O]4[Mg](O%20)([O]%21%22)O5)O%26)C(CCCO)c3cc4c5O[Mg]%19%20[O]%21[Mg]%22(Oc3c5%21)[O]3c5c%21c(C(c%24cc(C6CCCO)c6O[Mg]%26%27[O]%28[Mg]%29([OH2])(Oc%24c6%28)Oc6c%24C(c%28cc(C(c%30cc%31C(c%32cc%33c%34c%35c%32O[Mg]%32%36Oc%37c%38cc%39c%40c%37[O]%36[Mg]%36%37(Oc%41c%42cc(c%43c%41[O]%36[Mg](O%34)([O]%35%32)O%43)C(c%32cc(c(O%27)c%27[O]%26[Mg]%26(Oc%32%27)[O]%29c6c(c(c%24)C%33CCCO)O%26)C(c6cc(c(O%12)c%10c6O9)C(c6cc(c9c%10c6O[Mg]6%12([O]%24[Mg]%26(Oc%16c%24c%15O6)([O]=CN(C)C)[O]6[Mg](Oc%15c(C%39CCCO)cc(c(O%26)c6%15)C(c6cc%15c%16O[Mg]%24%26(Oc%27c(C(c%29cc(C4CCCO)c4O[Mg]%32%33([O]%34c4c%29O[Mg]4%34Oc%29c(C%15CCCO)cc(c%15c%29[O]4[Mg]4(Oc%31c([O]%324)c%30O%33)(OC(=O)[C@@H]4CCC[NH2+]4)O%15)C%38CCCO)[OH2])CCCO)cc(c4c%27[O]%24[Mg]%15(Oc%18c%18[O]%15[Mg]%15(Oc%17%18)(Oc6c%16[O]%26%15)[O]=CN(C)C)(OC(=[O]%23)[C@@H]6CCC[NH2+]6)O4)C%25CCCO)[OH2])CCCO)([O]=C([C@@H]4CCC[NH2+]4)O%37)([O]%10%12)O9)[OH2])C%42CCCO)CCCO)CCCO)CCCO)O%40)CCCO)CCCO)c(O%19)c4[O]%20[Mg]3(O%21)([OH2])Oc%284)CCCO)CCCO)cc(c5O%22)C2CCCO)C(c(c%14)c2c%13[O]%11[Mg]3(Oc1c7[O]83)(OC([C@@H]1CCC[NH2+]1)=O)O2)CCCO.C(=O)([C@@H]1CCC[NH2+]1)[O-].O.O.O.O.O.O.O.O.O.O.O.C(=O)([C@@H]1CCC[NH2+]1)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural Complexity
Authors of publication	Zhang, Chen; Patil, Rahul S.; Barnes, Charles L.; Atwood, Jerry L.
Journal of publication	Chem. Commun.
Year of publication	2017
a	28.8873 ± 0.0012 Å
b	35.5602 ± 0.0013 Å
c	21.8751 ± 0.0009 Å
α	90°
β	118.99 ± 0.002°
γ	90°
Cell volume	19655.4 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1393
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.3166
Weighted residual factors for all reflections included in the refinement	0.3569
Goodness-of-fit parameter for all reflections included in the refinement	1.478
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202238 (current)	2017-10-21	cif/ Adding structures of 7120807, 7120808, 7120809 via cif-deposit CGI script.	7120808.cif