Crystallography Open Database

Information card for entry 7226550

Preview

Coordinates	7226550.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 N3 O6
Calculated formula	C15 H11 N3 O6
SMILES	c1cccc2c1[nH]c[nH+]2.c1(c(cccc1C(=O)O)N(=O)=O)C(=O)[O-]
Title of publication	Crystal growth and physical properties of the organic salt benzimidazolium 3-nitrophthalate
Authors of publication	Mekala, R.; Mani, Rajaboopathi; Rietveld, Ivo B.; Jagdish, P.; Mathammal, R.; Jiang, Huaidong
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	42
Pages of publication	8194
a	7.6484 ± 0.0005 Å
b	16.6146 ± 0.0011 Å
c	11.9576 ± 0.0007 Å
α	90°
β	108.111 ± 0.001°
γ	90°
Cell volume	1444.23 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.047
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
188100 (current)	2016-11-08	cif/ Updating files of 7226550 Original log message: Adding full bibliography for 7226550.cif.	7226550.cif
186567	2016-09-15	cif/ Adding structures of 7226550 via cif-deposit CGI script.	7226550.cif