Crystallography Open Database

Information card for entry 7226483

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Coordinates	7226483.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	phenyl beta-aminobisulfonate
Formula	C44 H72 Br K9 N4 O37 S8
Calculated formula	C44 H72 Br K9 N4 O37 S8
Title of publication	Water-soluble β-aminobisulfonate building blocks for pH and Cu2+indicators
Authors of publication	Cardona, Maria A.; Kveder, Marina; Baisch, Ulrich; Probert, Michael R.; Magri, David C.
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	88
Pages of publication	84712
a	17.9837 ± 0.0003 Å
b	13.1145 ± 0.0002 Å
c	32.7662 ± 0.0006 Å
α	90°
β	102.828 ± 0.0019°
γ	90°
Cell volume	7534.9 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1636
Residual factor for significantly intense reflections	0.148
Weighted residual factors for significantly intense reflections	0.3662
Weighted residual factors for all reflections included in the refinement	0.3843
Goodness-of-fit parameter for all reflections included in the refinement	1.536
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
186218 (current)	2016-09-06	cif/ Adding structures of 7226483, 7226484 via cif-deposit CGI script.	7226483.cif