Crystallography Open Database

Information card for entry 7229906

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Structure parameters

Formula	C14 H21 N2 O4.5
Calculated formula	C14 H21 N2 O4.5
SMILES	[NH+]12CCN(CC2)CC1.c1(c(ccc(c1)C(=O)[O-])O)OC.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	25.812 ± 0.002 Å
b	10.0083 ± 0.0009 Å
c	11.1713 ± 0.001 Å
α	90°
β	99.7 ± 0.002°
γ	90°
Cell volume	2844.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.064
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.129
Weighted residual factors for all reflections included in the refinement	0.1361
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229906.cif
218546	2019-09-19	cif/7/22/99/ Updated bibliographic information in entries 7229901-7229909.	7229906.cif
206489	2018-02-18	cif/7 Fixing some Z values and formulae	7229906.cif
204961	2018-01-09	cif/ Adding structures of 7229901, 7229902, 7229903, 7229904, 7229905, 7229906, 7229907, 7229908, 7229909 via cif-deposit CGI script.	7229906.cif