Crystallography Open Database

Information card for entry 7229893

Preview

Coordinates	7229893.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 N4 O4
Calculated formula	C14 H20 N4 O4
SMILES	Oc1c(cc(C(=O)O)cc1)OC.N12CN3CN(C2)CN(C1)C3
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	17.887 ± 0.002 Å
b	7.0953 ± 0.0009 Å
c	23.419 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2972.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7229902
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.	7229893.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.	7229893.cif
204960	2018-01-09	cif/ Adding structures of 7229892, 7229893, 7229894, 7229895, 7229896, 7229897, 7229898, 7229899, 7229900 via cif-deposit CGI script.	7229893.cif