Crystallography Open Database

Information card for entry 7225579

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Coordinates	7225579.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	isonicotinamidium picrate
Formula	C12 H9 N5 O8
Calculated formula	C12 H9 N5 O8
SMILES	[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O=C(N)c1cc[nH+]cc1
Title of publication	A new organic NLO material isonicotinamidium picrate (ISPA): crystal structure, structural modeling and its physico-chemical properties
Authors of publication	Jauhar, RO. MU.; Viswanathan, V.; Vivek, P.; Vinitha, G.; Velmurugan, D.; Murugakoothan, P.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	63
Pages of publication	57977
a	14.29 ± 0.005 Å
b	7.43 ± 0.005 Å
c	14.697 ± 0.005 Å
α	90 ± 0.005°
β	116.638 ± 0.005°
γ	90 ± 0.005°
Cell volume	1394.8 ± 1.2 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	0.1095
Residual factor for significantly intense reflections	0.0643
Weighted residual factors for significantly intense reflections	0.1482
Weighted residual factors for all reflections included in the refinement	0.1711
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
183668 (current)	2016-06-17	cif/ Adding structures of 7225579 via cif-deposit CGI script.	7225579.cif