Crystallography Open Database

Information card for entry 1553657

Preview

Coordinates	1553657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H18 N2 O22 Se6 V3
Calculated formula	C4 H18 N2 O22 Se6 V3
Title of publication	Understanding structural adaptability: a reactant informatics approach to experiment design
Authors of publication	Xu, Rosalind J.; Olshansky, Jacob H.; Adler, Philip D. F.; Huang, Yongjia; Smith, Matthew D.; Zeller, Matthias; Schrier, Joshua; Norquist, Alexander J.
Journal of publication	Molecular Systems Design & Engineering
Year of publication	2018
Journal volume	3
Journal issue	3
Pages of publication	473
a	10.0027 ± 0.0006 Å
b	10.4765 ± 0.0006 Å
c	12.2924 ± 0.0007 Å
α	74.478 ± 0.003°
β	72.643 ± 0.003°
γ	79.707 ± 0.003°
Cell volume	1177.8 ± 0.12 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0222
Residual factor for significantly intense reflections	0.018
Weighted residual factors for all reflections	0.0412
Weighted residual factors for significantly intense reflections	0.0396
Weighted residual factors for all reflections included in the refinement	0.0412
Goodness-of-fit parameter for all reflections included in the refinement	0.939
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
235695 (current)	2019-11-24	cif/ Adding structures of 1553657, 1553658, 1553659, 1553660, 1553661 via cif-deposit CGI script.	1553657.cif