Crystallography Open Database

Information card for entry 7226484

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Coordinates	7226484.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	phenyl beta-aminobisulfonate
Formula	C10 H17 K2 N O8 S2
Calculated formula	C10 H17 K2 N O8 S2
SMILES	C(CN(c1ccccc1)CCS(=O)(=O)[O-])S(=O)(=O)[O-].[K+].[K+].O.O
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	8.2498 ± 0.0003 Å
b	22.5592 ± 0.0007 Å
c	8.7439 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1627.32 ± 0.1 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0308
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation probe	x-ray
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
186218 (current)	2016-09-06	cif/ Adding structures of 7226483, 7226484 via cif-deposit CGI script.	7226484.cif