Crystallography Open Database

Information card for entry 4003238

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Coordinates	4003238.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Urorosein Sulfate Acetate
Chemical name	3H-indol-1-ium-3-ylmethylene-3H-indol-1-ium
Formula	C19 H18 N2 O6 S
Calculated formula	C19 H18 N2 O6 S
SMILES	S(=O)(=O)([O-])O.O=C(O)C.[nH]1cc(c2c1cccc2)C=c1c[nH+]c2c1cccc2
Title of publication	Urochrome Pigment in Uric Acid Crystals
Authors of publication	Hall, Victoria M.; Cox, Kristin A.; Sours, Ryan E.; Swift, Jennifer A.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	11
Pages of publication	3862
a	20.1106 ± 0.0017 Å
b	7.3879 ± 0.0006 Å
c	24.51 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3641.6 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0965
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231454 (current)	2019-11-22	cif/ Adding structures of 4003238 via cif-deposit CGI script.	4003238.cif