Crystallography Open Database

Information card for entry 7120809

7120808 << 7120809 >> 7120810

Preview

Coordinates	7120809.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PgC3, Pro, DMF, Mg
Chemical name	C-propylpyrogallol[4]arene, proline, dimethylformamide, magnesium
Formula	C276 H282 Mg24 N8 O116
Calculated formula	C276 H282 Mg24 N8 O116
SMILES	c1c2c3c4c5c1C(c1cc6c7[O][Mg]89([O]%10c7c1O[Mg]1%10(OC(=O)[C@@H]7CCC[NH2+]7)[O]7c%10c%11c%12C(c%13cc%14C(c%15cc%16C(c%17cc(c%18c%19c%17O[Mg]%17%20Oc%21c%22cc%23c%24c%21[O]%17[Mg](O3)([O]=C([C@@H]3CCC[NH2+]3)O[Mg]3%17%21[O]c%25c(C%23CCC)cc%23c%26O[Mg]%27([O]3c%25%26)([O]=CN(C)C)Oc3c%25C(c%26cc%28C(c%29cc%30c%31c%32c%29O[Mg]%29%33%34Oc%35c%36cc%37c%38c%35[O]%33[Mg]%33(Oc%35c%39cc(c%40c%35[O]%33[Mg](O%31)([O]%32%34)O%40)C(c%31cc(c%32O[Mg]%33%34Oc%35c(C6CCC)cc6c%40O[Mg]%41([O]%33c%35%40)([OH2])Oc%33c(C(c(c%25)c%25O[Mg]%35(Oc%40c(C6CCC)cc(c(c%40[O]%17%35)O%21)C2CCC)([O]%27c3%25)[OH2])CCC)cc(c2c%33[O]%41[Mg]3(Oc%31c%32[O]%343)(OC(=O)[C@@H]3CCC[NH2+]3)O2)C%30CCC)C(c2cc(c3O[Mg]7(O%11)([OH2])[O]9c3c2O8)C(c2cc(c3c6c2O[Mg]27([OH2])[O]8c(c%14O[Mg]98([O]8c%11c(c(C%37CCC)cc(c%11O9)C(c9cc%11c%14O[Mg]%17%21(Oc%25c(C(c%27cc(C%23CCC)c%23O[Mg]%30%31([O]%32c%23c%27O[Mg]%23%32([OH2])Oc%27c(C%11CCC)cc(c%11c%27[O]%23[Mg]%23(Oc%28c([O]%30%23)c%26O%31)([O]=C([C@@H]%23CCC[NH2+]%23)O%29)O%11)C%36CCC)[O]=CN(C)C)CCC)cc(c%11c%25[O]%17[Mg]%17(Oc%16c%16[O]%17[Mg]%17(Oc%15%16)Oc9c%14[O]%21%17)(OC([C@@H]9CCC[NH2+]9)=O)O%11)C%22CCC)[OH2])CCC)O[Mg]8(OC([C@@H]8CCC[NH2+]8)=O)([O]67)O3)[OH2])c%13O2)C%39CCC)CCC)CCC)CCC)(O%38)[OH2])CCC)CCC)([O]4[Mg](O%18)([O]%19%20)(O5)[OH2])O%24)C(c(c%12)c%10O1)CCC)CCC)CCC)CCC)[OH2])CCC.O.O.O.O.O.O.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	28.6297 ± 0.0008 Å
b	35.3408 ± 0.001 Å
c	21.545 ± 0.0006 Å
α	90°
β	119.007 ± 0.002°
γ	90°
Cell volume	19064.7 ± 1 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	0.1164
Residual factor for significantly intense reflections	0.0867
Weighted residual factors for significantly intense reflections	0.2418
Weighted residual factors for all reflections included in the refinement	0.2736
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	7120809.cif