Crystallography Open Database

Information card for entry 7111193

Preview

Coordinates	7111193.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 O9
Calculated formula	C32 H34 O9
SMILES	Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O
Title of publication	A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene in a bilayer structureElectronic supplementary information (ESI) available: Figure showing interlocked CMCR molecules between adjacent sheets. See http://www.rsc.org/suppdata/cc/b1/b110193p/
Authors of publication	Ma, Bao-Qing; Coppens, Philip
Journal of publication	Chemical Communications
Year of publication	2002
Journal issue	5
Pages of publication	424
a	9.9289 ± 0.0004 Å
b	12.4936 ± 0.0006 Å
c	12.6547 ± 0.0007 Å
α	104.29 ± 0.002°
β	106.652 ± 0.002°
γ	108.593 ± 0.002°
Cell volume	1322.91 ± 0.12 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1312
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.105
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	0.903
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
180225 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11.	7111193.cif
96340	2014-01-29	cif/ Adding structures of 7111193 via cif-deposit CGI script.	7111193.cif