Crystallography Open Database

Information card for entry 4509389

Preview

Coordinates	4509389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H9 N3 O2
Calculated formula	C11 H9 N3 O2
SMILES	N(=C1\C(=O)c2ccccc2C=C1)\NC(=O)N
Title of publication	Two Concomitant Polymorphs of 1,2-Naphthoquinone-2-semicarbazone
Authors of publication	Dureisseix, Valérie; Sanselme, Morgane; Robin, Yves; Coquerel, Gérard
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	8
Pages of publication	3438
a	6.3349 ± 0.0015 Å
b	3.9263 ± 0.001 Å
c	19.79 ± 0.005 Å
α	90°
β	92.424 ± 0.004°
γ	90°
Cell volume	491.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation probe	x-ray
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
179629 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/93.	4509389.cif
97253	2014-01-29	cif/ Adding structures of 4509389 via cif-deposit CGI script.	4509389.cif