Crystallography Open Database

Information card for entry 7228641

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Structure parameters

Formula	C50 H41 N O6
Calculated formula	C50 H41 N O6
SMILES	c1c2cc3Cc4c5cc(OCOc6cc7c(cc6)Cc6c(ccc(OCOc8ccc(c(Cc3c1)c8)C5)c6)Cc1cc(OCO2)ccc1C7)cc4.c1cccnc1
Title of publication	Chiroptical properties of cryptophane-111
Authors of publication	Buffeteau, Thierry; Pitrat, Delphine; Daugey, Nicolas; Calin, Nathalie; Jean, Marion; Vanthuyne, Nicolas; Ducasse, Laurent; Wien, Frank; Brotin, Thierry
Journal of publication	Phys. Chem. Chem. Phys.
Year of publication	2017
a	10.5518 ± 0.0005 Å
b	10.7827 ± 0.0005 Å
c	32.7161 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3722.3 ± 0.3 Å³
Cell temperature	80 K
Ambient diffraction temperature	80 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1269
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228641.cif
198504	2017-07-06	cif/ Adding structures of 7228640, 7228641 via cif-deposit CGI script.	7228641.cif