Crystallography Open Database

Information card for entry 7225374

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Structure parameters

Chemical name	1,4-Diaminobenzene+trimesic acid+methanol
Formula	C16 H18 N2 O7
Calculated formula	C16 H18 N2 O7
SMILES	c1(ccc(cc1)[NH3+])N.c1(cc(cc(c1)C(=O)[O-])C(=O)O)C(=O)O.CO
Title of publication	Supramolecular hair dyes: a new application of cocrystallization
Authors of publication	Delori, Amit; Urquhart, Andrew J.; Oswald, Iain D. H.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	28
Pages of publication	5360
a	3.9902 ± 0.0002 Å
b	17.052 ± 0.0009 Å
c	23.5518 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1602.49 ± 0.14 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0742
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7225374.cif
185273	2016-08-07	cif/ Updating files of 7225370, 7225371, 7225372, 7225373, 7225374 Original log message: Adding full bibliography for 7225370--7225374.cif.	7225374.cif
183161	2016-05-31	cif/ Adding structures of 7225370, 7225371, 7225372, 7225373, 7225374 via cif-deposit CGI script.	7225374.cif