Crystallography Open Database

Information card for entry 8104600

Preview

Coordinates	8104600.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2E)-1-(diaminomethylidene)-2-[(4-methylphenyl)methylidene]hydrazin-1-ium 4-methylbenzoic acid
Formula	C17 H20 N4 O2
Calculated formula	C17 H20 N4 O2
SMILES	Cc1ccc(cc1)/C=N/[NH+]=C(N)N.Cc1ccc(cc1)C(=O)[O-]
Title of publication	The crystal structure of (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium 4-methylbenzoate, C9H13N4 + C8H7O2 −
Authors of publication	Atioğlu, Zeliha; Kekeçmuhammed, Hüseyin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	6
Pages of publication	1333 - 1335
a	14.187 ± 0.015 Å
b	10.585 ± 0.011 Å
c	11.952 ± 0.013 Å
α	90°
β	113.851 ± 0.016°
γ	90°
Cell volume	1642 ± 3 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	0.0728
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1226
Weighted residual factors for all reflections included in the refinement	0.1408
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
273104 (current)	2022-02-22	cif/ Adding structures of 8104600 via cif-deposit CGI script.	8104600.cif