Crystallography Open Database

Information card for entry 4511136

Preview

Coordinates	4511136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H32 O6
Calculated formula	C26 H32 O6
SMILES	O(c1cc(cc(OC)c1O)C12CC3CC(C2)(c2cc(OC)c(O)c(OC)c2)CC(C1)C3)C
Title of publication	Pseudopolymorph and Charge-Transfer Co-Crystal of Disubstituted Adamantane containing Dimethoxyphenol Moieties
Authors of publication	Tominaga, Masahide; Katagiri, Kosuke; Azumaya, Isao
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	8
Pages of publication	3692
a	10.605 ± 0.004 Å
b	10.783 ± 0.004 Å
c	19.199 ± 0.008 Å
α	90°
β	94.543 ± 0.005°
γ	90°
Cell volume	2188.6 ± 1.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1164
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	0.884
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
179658 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/11.	4511136.cif
114714	2014-05-29	cif/ Adding structures of 4511136, 4511137, 4511138 via cif-deposit CGI script.	4511136.cif