Crystallography Open Database

Information card for entry 7220373

7220372 << 7220373 >> 7220374

Preview

Coordinates	7220373.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98 H133 O8
Calculated formula	C98 H132.999 O8
Title of publication	Inclusion compounds of a borneol dumb-bell host with methylcyclohexanones and 2-butanols: structures and resolutions
Authors of publication	Batisai, Eustina; Nassimbeni, Luigi R.; Weber, Edwin
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	4205
a	11.8542 ± 0.0004 Å
b	12.0125 ± 0.0004 Å
c	61.234 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	8719.6 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1167
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1617
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220373.cif
138519	2015-06-07	cif/ Updating files of 7220370, 7220371, 7220372, 7220373, 7220374, 7220375 Original log message: Adding full bibliography for 7220370--7220375.cif.	7220373.cif
135840	2015-05-09	cif/ Adding structures of 7220370, 7220371, 7220372, 7220373, 7220374, 7220375 via cif-deposit CGI script.	7220373.cif