Crystallography Open Database

Information card for entry 4501389

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Structure parameters

Formula	C7 H8 N2 O
Calculated formula	C7 H8 N2 O
SMILES	N(c1cnccc1)C(=O)C
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	15.07 ± 0.009 Å
b	7.742 ± 0.004 Å
c	12.065 ± 0.007 Å
α	90°
β	91.804 ± 0.018°
γ	90°
Cell volume	1406.9 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1414
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4501389.cif
179544	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.	4501389.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501389.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.	4501389.cif