Crystallography Open Database

Information card for entry 7216419

Preview

Coordinates	7216419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H102 F6 N16 O30 Si
Calculated formula	C96 H102 F6 N16 O30 Si
SMILES	C(COc1ccc(cc1)NC(=O)c1ccc(N(=O)=O)cc1)[NH+](CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1.F[Si](F)(F)(F)([F-])[F-].N(C)(C)C=O.O.O.C(COc1ccc(cc1)NC(=O)c1ccc(N(=O)=O)cc1)[NH+](CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1)CCOc1ccc(NC(=O)c2ccc(N(=O)=O)cc2)cc1.N(C)(C)C=O.O.O
Title of publication	Dual modes of binding on the hexafluorosilicate anion by a C3v symmetric flexible tripodal amide ligand in solid state
Authors of publication	Basu, Arghya; Chutia, Romen; Das, Gopal
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	22
Pages of publication	4886
a	13.1197 ± 0.0005 Å
b	13.1321 ± 0.0006 Å
c	15.7929 ± 0.0006 Å
α	108.655 ± 0.002°
β	105.033 ± 0.002°
γ	92.632 ± 0.002°
Cell volume	2464.94 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1322
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1524
Weighted residual factors for all reflections included in the refinement	0.1831
Goodness-of-fit parameter for all reflections included in the refinement	0.83
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180495 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/64.	7216419.cif
116042	2014-06-06	cif/ Adding structures of 7216418, 7216419 via cif-deposit CGI script.	7216419.cif