Crystallography Open Database

Information card for entry 1516486

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Structure parameters

Common name	co-crystal 1a/2a
Formula	C56 H30 F22 S4
Calculated formula	C56 H30 F22 S4
SMILES	Cc1sc(cc1C1=C(c2cc(sc2C)c2c(F)c(F)c(c(c2F)F)F)C(C(C1(F)F)(F)F)(F)F)c1c(F)c(F)c(c(c1F)F)F.CCc1sc(cc1C1=C(c2cc(sc2CC)c2ccccc2)C(C(C1(F)F)(F)F)(F)F)c1ccccc1
Title of publication	Photochromism of diarylethenes in nanolayers of a single crystal
Authors of publication	Morimoto, Masakazu; Kobatake, Seiya; Irie, Masahiro
Journal of publication	Photochemical & Photobiological Sciences
Year of publication	2003
Journal volume	2
Journal issue	11
Pages of publication	1088 - 1094
a	12.139 ± 0.003 Å
b	13.875 ± 0.003 Å
c	15.819 ± 0.004 Å
α	77.15 ± 0.004°
β	83.416 ± 0.004°
γ	75.489 ± 0.004°
Cell volume	2509.9 ± 1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1516486.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.	1516486.cif
173443	2016-01-04	cif/ (antanas@kurmis) Updating bibliographies for multiple entries.	1516486.cif
115430	2014-06-03	cif/ Adding structures of 1516486, 1516487 via cif-deposit CGI script.	1516486.cif