Crystallography Open Database

Information card for entry 7229904

Preview

Coordinates	7229904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N6 O7
Calculated formula	C22 H24 N6 O7
SMILES	O(c1cc(ccc1O)C(=O)O)C.O=C(N)c1cnccc1.O=C1N(C(=O)N(c2ncn(c12)C)C)C
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	9.8016 ± 0.0014 Å
b	10.7859 ± 0.0015 Å
c	11.3248 ± 0.0016 Å
α	70.022 ± 0.003°
β	78.358 ± 0.003°
γ	86.692 ± 0.003°
Cell volume	1102 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
218546 (current)	2019-09-19	cif/7/22/99/ Updated bibliographic information in entries 7229901-7229909.	7229904.cif
204961	2018-01-09	cif/ Adding structures of 7229901, 7229902, 7229903, 7229904, 7229905, 7229906, 7229907, 7229908, 7229909 via cif-deposit CGI script.	7229904.cif