Crystallography Open Database

Information card for entry 4344695

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Structure parameters

Formula	C83 H99 N6 O13 P S
Calculated formula	C83 H99 N6 O13 P S
SMILES	S=P12N(N=Cc3cccc(OCCCCOc4c(OC)cc5Cc6c(cc(OC)c(OCCCCOc7cccc(C=NN2C)c7O)c6)Cc2c(cc(OC)c(OCCCCOc6cccc(C=NN1C)c6O)c2)Cc5c4)c3O)C.OCC.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Synthesis and Structural Studies of Gallium(III) and Iron(III) Hemicryptophane Complexes.
Authors of publication	Gosse, Isabelle; Robeyns, Koen; Bougault, Catherine; Martinez, Alexandre; Tinant, Bernard; Dutasta, Jean-Pierre
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	3
Pages of publication	1011 - 1013
a	38.233 ± 0.012 Å
b	18.704 ± 0.007 Å
c	25.634 ± 0.009 Å
α	90°
β	115.95 ± 0.03°
γ	90°
Cell volume	16483 ± 11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2353
Weighted residual factors for all reflections included in the refinement	0.2481
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4344695.cif
175574	2016-02-04	cif/ Adding structures of 4344695, 4344696, 4344697 via cif-deposit CGI script.	4344695.cif