Crystallography Open Database

Information card for entry 4121147

Preview

Coordinates	4121147.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 Mo N2 O3
Calculated formula	C12 H12 Mo N2 O3
Title of publication	From 1D Chain to 3D Network: A New Family of Inorganic-Organic Hybrid Semiconductors MO3(L)x (M = Mo, W; L = Organic Linker) Built on Perovskite-like Structure Modules
Authors of publication	Xiao Zhang; Mehdi Hejazi; Suraj J. Thiagarajan; William R. Woerner; Debasis Banerjee; Thomas J. Emge; Wenqian Xu; Simon J. Teat; Qihan Gong; Ahmad Safari; Ronggui Yang; John B. Parise; Jing Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	17401 - 17407
a	3.7772 ± 0.0007 Å
b	15.242 ± 0.003 Å
c	20.4 ± 0.004 Å
α	90°
β	95.296 ± 0.004°
γ	90°
Cell volume	1169.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0576
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0986
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
179013 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121147.cif
107324	2014-03-18	cif/ Adding structures of 4121147 via cif-deposit CGI script.	4121147.cif