Crystallography Open Database

Information card for entry 1513851

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Structure parameters

Formula	C56 H44 Ca2 F12 N12 O16 S4
Calculated formula	C56 H44 Ca2 F12 N12 O16 S4
SMILES	[Ca]123([O]=C(N[N]1=Cc1ncccc1)c1ccccc1)([O]=C(N[N]2=Cc1ncccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=[O][Ca]12([O]=C(N[N]1=Cc1ncccc1)c1ccccc1)([O]=C(N[N]2=Cc1ncccc1)c1ccccc1)(OS(=O)(=O)C(F)(F)F)OS(=O)(C(F)(F)F)=[O]3
Title of publication	A light-induced reversible phase separation and its coupling to a dynamic library of imines
Authors of publication	Vantomme, Ghislaine; Hafezi, Nema; Lehn, Jean-Marie
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	4
Pages of publication	1475
a	11.2305 ± 0.0006 Å
b	12.1307 ± 0.0007 Å
c	13.8812 ± 0.0008 Å
α	97.683 ± 0.001°
β	111.479 ± 0.001°
γ	105.007 ± 0.001°
Cell volume	1643.89 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1359
Residual factor for significantly intense reflections	0.11
Weighted residual factors for significantly intense reflections	0.2875
Weighted residual factors for all reflections included in the refinement	0.3117
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513851.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513851.cif
107089	2014-03-17	cif/ Adding structures of 1513851, 1513852, 1513853, 1513854, 1513855 via cif-deposit CGI script.	1513851.cif