Crystallography Open Database

Information card for entry 7225373

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Structure parameters

Chemical name	1,4-Diaminobenzene+sebacic acid
Formula	C22 H34 N4 O4
Calculated formula	C22 H34 N4 O4
SMILES	C(=O)(CCCCCCCCC(=O)[O-])[O-].c1(ccc(cc1)[NH3+])N.c1(ccc([NH3+])cc1)N
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	9.1366 ± 0.0007 Å
b	6.2639 ± 0.0006 Å
c	20.6631 ± 0.0016 Å
α	90°
β	94.489 ± 0.005°
γ	90°
Cell volume	1178.94 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0796
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1854
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.213
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.	7225373.cif
185273	2016-08-07	cif/ Updating files of 7225370, 7225371, 7225372, 7225373, 7225374 Original log message: Adding full bibliography for 7225370--7225374.cif.	7225373.cif
183161	2016-05-31	cif/ Adding structures of 7225370, 7225371, 7225372, 7225373, 7225374 via cif-deposit CGI script.	7225373.cif