Crystallography Open Database

Information card for entry 1553658

Preview

Coordinates	1553658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H12 N2 O10 Se2 V2
Calculated formula	C4 H12 N2 O10 Se2 V2
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	10.0879 ± 0.0004 Å
b	6.2047 ± 0.0002 Å
c	10.6765 ± 0.0004 Å
α	90°
β	116.566 ± 0.0017°
γ	90°
Cell volume	597.71 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
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	0.021
Residual factor for significantly intense reflections	0.019
Weighted residual factors for all reflections	0.053
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.0045
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.	1553658.cif