Crystallography Open Database

Information card for entry 7110634

Preview

Coordinates	7110634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 O2
Calculated formula	C10 H12 O2
Title of publication	When is a polymorph not a polymorph? Helical trimeric O‒H···O synthons in trans-1,4-diethynylcyclohexane-1,4-diol
Authors of publication	Bilton, Clair; Howard, Judith A. K.; Laxmi Madhavi, N. N.; Nangia, Ashwini; Desiraju, Gautam R.; Allen, Frank H.; Wilson, Chick C.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	17
Pages of publication	1675
a	6.414 ± 0.0002 Å
b	9.6367 ± 0.0003 Å
c	11.7852 ± 0.0004 Å
α	105.689 ± 0.002°
β	101.838 ± 0.001°
γ	94.736 ± 0.001°
Cell volume	678.98 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0608
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.145
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
180220 (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 7/11/06.	7110634.cif
95565	2014-01-28	cif/ Adding structures of 7110633, 7110634, 7110635 via cif-deposit CGI script.	7110634.cif