Crystallography Open Database

Information card for entry 7229898

Preview

Coordinates	7229898.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 N2 O5
Calculated formula	C12 H12 N2 O5
SMILES	O=C(O)c1cc(c(O)cc1)OC.O=n1ccncc1
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	7.3089 ± 0.0006 Å
b	7.3878 ± 0.0006 Å
c	10.8979 ± 0.0009 Å
α	94.198 ± 0.001°
β	90.084 ± 0.002°
γ	98.051 ± 0.001°
Cell volume	581.05 ± 0.08 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	0.0374
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7229907
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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