Crystallography Open Database

Information card for entry 1503474

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Structure parameters

Common name	diphenylammonium sulfate
Formula	C12 H13 N O4 S
Calculated formula	C12 H13 N O4 S
SMILES	[NH2+](c1ccccc1)c1ccccc1.S(=O)(=O)(O)[O-]
Title of publication	Hydrophobic N,N-diarylammonium pyrosulfates as dehydrative condensation catalysts under aqueous conditions.
Authors of publication	Sakakura, Akira; Koshikari, Yoshiki; Akakura, Matsujiro; Ishihara, Kazuaki
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	30 - 33
a	8.5292 ± 0.0017 Å
b	9.4437 ± 0.0018 Å
c	9.5965 ± 0.0018 Å
α	61.113 ± 0.002°
β	78.878 ± 0.006°
γ	64.12 ± 0.009°
Cell volume	608.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1544
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	1.252
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1503474.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503474.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503474.cif
37856	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503474 via cif-deposit CGI script.	1503474.cif