Crystallography Open Database

Information card for entry 1570006

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Coordinates	1570006.cif
Original IUCr paper	HTML

Structure parameters

Formula	C76 H56 N4 O4 S4 Zn2
Calculated formula	C76 H56 N4 O4 S4 Zn2
SMILES	[Zn]1([n]2ccc(c3sc(c(/C(=C(c4ccccc4)\c4cc(sc4C)c4ccncc4)c4ccccc4)c3)C)cc2)OC(=O)c2ccc(cc2)C(=O)O[Zn]([n]2ccc(c3sc(c(/C(=C(c4ccccc4)\c4cc(sc4C)c4ccncc4)c4ccccc4)c3)C)cc2)[n]2ccc(cc2)c2sc(C)c(c2)C(\c2ccccc2)=C(\c2ccccc2)c2cc(sc2C)c2cc[n](cc2)[Zn]OC(=O)c2ccc(cc2)C(=O)O[Zn][n]2ccc(cc2)c2sc(C)c(c2)C(\c2ccccc2)=C(\c2ccccc2)c2cc(sc2C)c2cc[n]1cc2
Title of publication	Development of a scalar-based geometric parameterization approach for the crystal structure landscape of dithienylethene-based crystalline solids.
Authors of publication	Mitchell, Travis B.; Zhang, Xiaotong; Jerozal, Ronald T.; Chen, Yu Sheng; Wang, SuYin; Benedict, Jason B.
Journal of publication	IUCrJ
Year of publication	2023
Journal volume	10
Journal issue	6
a	20.2935 ± 0.0007 Å
b	16.6798 ± 0.0006 Å
c	25.1409 ± 0.0012 Å
α	90°
β	109.835 ± 0.001°
γ	90°
Cell volume	8005.1 ± 0.6 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
286553 (current)	2023-09-27	cif/ Adding structures of 1569988, 1569989, 1569990, 1569991, 1569992, 1569993, 1569994, 1569995, 1569996, 1569997, 1569998, 1569999, 1570000, 1570001, 1570002, 1570003, 1570004, 1570005, 1570006 via cif-deposit CGI script.	1570006.cif