Crystallography Open Database

Information card for entry 4501388

Preview

Coordinates	4501388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H11 N2 O1.5
Calculated formula	C8 H10 N2 O1.5
SMILES	O.O=C(Nc1ccncc1)CC
Title of publication	Crystal Engineering Studies with Monocarboxamidoalkanes Having C- or N-Terminal Pyridine and Their Coordination Complexes
Authors of publication	Mukherjee, Gargi; Biradha, Kumar
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	12
Pages of publication	5649
a	7.252 ± 0.003 Å
b	26.885 ± 0.01 Å
c	8.724 ± 0.003 Å
α	90°
β	94.642 ± 0.012°
γ	90°
Cell volume	1695.3 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1332
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1768
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
179544 (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 4/50/13.	4501388.cif
102833	2014-02-24	cif/4 Fixing several formula and Z values.	4501388.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501388.cif
34884	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4501386, 4501387, 4501388, 4501389, 4501390, 4501391, 4501392, 4501393, 4501394, 4501395, 4501396 via cif-deposit CGI script.	4501388.cif