Crystallography Open Database

Information card for entry 2206994

2206993 << 2206994 >> 2206995

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Coordinates	Coordinates are not available: file is not found.
Structure factors	2206994.hkl
Original IUCr paper	HTML

Structure parameters

Common name	isonicotinamide–formamide co-crystal
Chemical name	isonicotinamide–formamide (1/1)
Formula	C7 H9 N3 O2
Calculated formula	C7 H9 N3 O2
SMILES	n1ccc(cc1)C(=O)N.C(=O)N
Title of publication	Isonicotinamide–formamide (1/1)
Authors of publication	Iain D. H. Oswald; W. D. Sam Motherwell; Simon Parsons
Journal of publication	Acta Crystallographica Section E
Year of publication	2005
Journal volume	61
Journal issue	10
Pages of publication	o3161 - o3163
a	10.5785 ± 0.0018 Å
b	3.7461 ± 0.0006 Å
c	20.002 ± 0.003 Å
α	90°
β	94.587 ± 0.003°
γ	90°
Cell volume	790.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0528
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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