Crystallography Open Database

Information card for entry 7225371

Preview

Coordinates	7225371.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-Phenyl-p-phenylenediamine+diglycolic acid
Formula	C16 H18 N2 O5
Calculated formula	C16 H18 N2 O5
SMILES	c1(ccc(cc1)Nc1ccccc1)[NH3+].C(=O)(COCC(=O)O)[O-]
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	17.9195 ± 0.0015 Å
b	9.1323 ± 0.0008 Å
c	18.7653 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3070.9 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0651
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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