Crystallography Open Database

Information card for entry 1544096

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Coordinates	1544096.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(N-(2-Pyridylmethylene)-4-(phenylazo)aniline)-diisothiocyanato-zinc(ii)
Formula	C38 H28 N10 S2 Zn
Calculated formula	C38 H28 N10 S2 Zn
SMILES	[Zn]12(N=C=S)([N](c3ccc(/N=N/c4ccccc4)cc3)=Cc3[n]2cccc3)([N](c2ccc(/N=N/c3ccccc3)cc2)=Cc2[n]1cccc2)N=C=S
Title of publication	Structural movies of the gradual spin-crossover in a molecular complex at various physical scales.
Authors of publication	Lakhloufi, S.; Lemée-Cailleau, M H; Chastanet, G.; Rosa, P.; Daro, N.; Guionneau, P.
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	28307 - 28315
a	15.117 ± 0.0007 Å
b	14.4666 ± 0.001 Å
c	17.1452 ± 0.0012 Å
α	90°
β	93.793 ± 0.004°
γ	90°
Cell volume	3741.3 ± 0.4 Å³
Cell temperature	240 ± 2 K
Ambient diffraction temperature	240 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0717
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
188317 (current)	2016-11-08	cif/ Updating files of 1544075, 1544076, 1544077, 1544078, 1544079, 1544080, 1544081, 1544082, 1544083, 1544084, 1544085, 1544086, 1544087, 1544088, 1544089, 1544090, 1544091, 1544092, 1544093, 1544094, 1544095, 1544096, 1544097, 1544098, 1544099, 1544100, 1544101, 1544102, 1544103, 1544104, 1544105, 1544106, 1544107, 1544108, 1544109, 1544110, 1544111, 1544112, 1544113, 1544114, 1544115, 1544116, 1544117, 1544118, 1544119, 1544120, 1544121, 1544122, 1544123, 1544124, 1544125, 1544126, 1544127, 1544128, 1544129, 1544130, 1544131, 1544132, 1544133, 1544134 Original log message: Adding full bibliography for 1544075--1544134.cif.	1544096.cif
186556	2016-09-14	cif/ Adding structures of 1544075, 1544076, 1544077, 1544078, 1544079, 1544080, 1544081, 1544082, 1544083, 1544084, 1544085, 1544086, 1544087, 1544088, 1544089, 1544090, 1544091, 1544092, 1544093, 1544094, 1544095, 1544096, 1544097, 1544098, 1544099, 1544100, 1544101, 1544102, 1544103, 1544104 via cif-deposit CGI script.	1544096.cif