Crystallography Open Database

Information card for entry 7229894

Preview

Coordinates	7229894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 N2 O4.5
Calculated formula	C12 H19 N2 O4.5
SMILES	O=C(c1cc(c(cc1)O)OC)[O-].[NH2+]1CCNCC1.O
Title of publication	Co-crystals and Salts of Vanillic Acid and Vanillin with Amines
Authors of publication	Amombo Noa, Francoise M.; Mehlana, Gift
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	7
Pages of publication	896 - 905
a	30.274 ± 0.003 Å
b	6.7982 ± 0.0007 Å
c	14.2368 ± 0.0014 Å
α	90°
β	115.727 ± 0.002°
γ	90°
Cell volume	2639.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1223
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7229903
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
218552 (current)	2019-09-19	cif/7/22/ Marked entries 7229892-7229900 as duplicates of entries 7229901-7229909.	7229894.cif
218551	2019-09-19	cif/7/22/ Replaced the incorrect bibliographical reference to the original publication with a proper one in entries 7229892-7229900.	7229894.cif
204960	2018-01-09	cif/ Adding structures of 7229892, 7229893, 7229894, 7229895, 7229896, 7229897, 7229898, 7229899, 7229900 via cif-deposit CGI script.	7229894.cif