Crystallography Open Database

Information card for entry 2242603

Preview

Coordinates	2242603.cif
Original IUCr paper	HTML

Structure parameters

Common name	Cinnarizinium 3,5-dinitrosalicylate
Chemical name	4-(Diphenylmethyl)-1-(3-phenylprop-2-en-1-yl)piperazin-1-ium 2-carboxy-4,6-dinitrophenolate
Formula	C33 H32 N4 O7
Calculated formula	C33 H32 N4 O7
SMILES	[NH+]1(C/C=C/c2ccccc2)CCN(CC1)C(c1ccccc1)c1ccccc1.[O-]c1c(C(=O)O)cc(N(=O)=O)cc1N(=O)=O
Title of publication	A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
Authors of publication	Fábry, Jan
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1344 - 1357
a	14.5648 ± 0.0003 Å
b	12.9374 ± 0.0003 Å
c	16.1619 ± 0.0003 Å
α	90°
β	103.9 ± 0.001°
γ	90°
Cell volume	2956.22 ± 0.11 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0672
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1785
Weighted residual factors for all reflections included in the refinement	0.1898
Goodness-of-fit parameter for all reflections included in the refinement	1.8
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
210130 (current)	2018-08-25	cif/ hkl/ Adding structures of 2242596, 2242597, 2242598, 2242599, 2242600, 2242601, 2242602, 2242603, 2242604, 2242605, 2242606, 2242607 via cif-deposit CGI script.	2242603.cif