Crystallography Open Database

Information card for entry 4511138

Preview

Coordinates	4511138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H35 N3 O12
Calculated formula	C32 H35 N3 O12
SMILES	O(c1cc(C23CC4(c5cc(OC)c(O)c(OC)c5)CC(C3)CC(C2)C4)cc(OC)c1O)C.O=N(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
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	6.609 ± 0.004 Å
b	15.325 ± 0.008 Å
c	15.669 ± 0.008 Å
α	74.058 ± 0.005°
β	79.495 ± 0.006°
γ	88.624 ± 0.006°
Cell volume	1499.8 ± 1.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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.	4511138.cif
114714	2014-05-29	cif/ Adding structures of 4511136, 4511137, 4511138 via cif-deposit CGI script.	4511138.cif