Crystallography Open Database

Information card for entry 2311663

Preview

Coordinates	2311663.cif
Original IUCr paper	HTML

Structure parameters

Formula	C5 H4 Fe N6 Na2 O3
Calculated formula	C5 H4 Fe N6 Na2 O3
SMILES	O=N[Fe](C#N)(C#N)(C#N)(C#N)C#N.[Na+].O.[Na+].O
Title of publication	XPAD X-ray hybrid pixel detector for charge density quality diffracted intensities on laboratory equipment.
Authors of publication	Wenger, Emmanuel; Dahaoui, Slimane; Alle, Paul; Parois, Pascal; Palin, Cyril; Lecomte, Claude; Schaniel, Dominik
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 5
Pages of publication	783 - 791
a	6.14102 ± 0.00007 Å
b	11.8451 ± 0.00016 Å
c	15.5509 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1131.19 ± 0.03 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	58
Hermann-Mauguin space group symbol	P n n m
Hall space group symbol	-P 2 2n
Residual factor for all reflections	0.0456
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	0.901
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
246073 (current)	2019-12-26	cif/ Adding structures of 2311663 via cif-deposit CGI script.	2311663.cif