Crystallography Open Database

Information card for entry 2019680

2019679 << 2019680 >> 2019681

Preview

Coordinates	2019680.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1-nitro-9<i>H</i>-carbazole
Formula	C12 H8 N2 O2
Calculated formula	C12 H8 N2 O2
SMILES	c1(cccc2c3ccccc3[nH]c12)N(=O)=O
Title of publication	Substituent effects in nitro derivatives of carbazoles investigated by comparison of low-temperature crystallographic studies with density functional theory (DFT) calculations
Authors of publication	Gajda, Katarzyna; Zarychta, Bartosz; Kopka, Katarzyna; Daszkiewicz, Zdzisław; Ejsmont, Krzysztof
Journal of publication	Acta Crystallographica Section C
Year of publication	2014
Journal volume	70
Journal issue	10
Pages of publication	987 - 991
a	10.4341 ± 0.0009 Å
b	5.3101 ± 0.0004 Å
c	17.2566 ± 0.0014 Å
α	90°
β	99.951 ± 0.008°
γ	90°
Cell volume	941.74 ± 0.13 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1192
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019680.cif
124461	2014-10-02	cif/ hkl/ Adding structures of 2019679, 2019680, 2019681 via cif-deposit CGI script.	2019680.cif