Crystallography Open Database

Information card for entry 1570003

Preview

Coordinates	1570003.cif
Original IUCr paper	HTML

Structure parameters

Formula	C46 H39 N3 O8 S2 Zn
Calculated formula	C46 H39 N3 O8 S2 Zn
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	10.1309 ± 0.0004 Å
b	11.6998 ± 0.0004 Å
c	19.7642 ± 0.0007 Å
α	76.491 ± 0.001°
β	78.625 ± 0.001°
γ	67.929 ± 0.001°
Cell volume	2095.27 ± 0.13 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0562
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1570003.cif