Crystallography Open Database

Information card for entry 7200995

7200994 << 7200995 >> 7200996

Preview

Coordinates	7200995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H76.5 D6 O15.5 S
Calculated formula	C58 H82 O15.5 S
Title of publication	Twisting of the resorcinarene core due to solvent effects upon crystallization
Authors of publication	Salorinne, Kirsi; Nissinen, Maija
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	8
Pages of publication	1572
a	14.5962 ± 0.0003 Å
b	15.334 ± 0.0004 Å
c	26.2678 ± 0.0007 Å
α	90°
β	97.548 ± 0.002°
γ	90°
Cell volume	5828.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.127
Residual factor for significantly intense reflections	0.0973
Weighted residual factors for significantly intense reflections	0.2822
Weighted residual factors for all reflections included in the refinement	0.314
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7200995.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200995.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200995.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200995.cif