Crystallography Open Database

Information card for entry 7119736

7119735 << 7119736 >> 7119737

Preview

Coordinates	7119736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 N2 O4 S
Calculated formula	C26 H28 N2 O4 S
SMILES	O=C(O)c1ccc(cc1)S(=O)(=O)N(CCC)CCC.n1c2ccccc2cc2ccccc12
Title of publication	Symmetry assisted tuning of bending and brittle multi-component forms of probenecid.
Authors of publication	Rao Khandavilli, U. B.; Bhogala, Balakrishna R.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	23
Pages of publication	3381 - 3384
a	7.4752 ± 0.0007 Å
b	31.526 ± 0.003 Å
c	10.61 ± 0.0009 Å
α	90°
β	95.799 ± 0.003°
γ	90°
Cell volume	2487.6 ± 0.4 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
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	0.062
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1048
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.988
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
194978 (current)	2017-04-05	cif/ Updating files of 7119734, 7119735, 7119736, 7119737 Original log message: Adding full bibliography for 7119734--7119737.cif.	7119736.cif
193013	2017-03-04	cif/ Adding structures of 7119734, 7119735, 7119736, 7119737 via cif-deposit CGI script.	7119736.cif