Crystallography Open Database

Information card for entry 7201114

7201113 << 7201114 >> 7201115

Preview

Coordinates	7201114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H12 O2
Calculated formula	C9 H12 O2
Title of publication	Network analysis of bicyclo[3.3.1]nonanes: the diol, the dione and the acetal
Authors of publication	Wallentin, Carl-Johan; Orentas, Edvinas; Johnson, Magnus T.; Butkus, Eugenijus; Wendt, Ola F.; Öhrström, Lars; Wärnmark, Kenneth
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	9
Pages of publication	1837
a	6.9851 ± 0.0004 Å
b	6.9851 ± 0.0004 Å
c	29.362 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	1240.68 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.1051
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
180342 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/11.	7201114.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7201114.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7201114.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7201114.cif