Crystallography Open Database

Information card for entry 4500321

Preview

Coordinates	4500321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22.5 H24.5 Cl1.5 O2
Calculated formula	C22.5 H24.5 Cl1.5 O2
Title of publication	Hydrogen-Bonding Networks of Adamantane-Based Bisphenol Molecules: Toward the Preparation of Molecular Crystals with Channels
Authors of publication	Tominaga, Masahide; Masu, Hyuma; Azumaya, Isao
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	2
Pages of publication	542
a	6.354 ± 0.001 Å
b	12.695 ± 0.002 Å
c	13.196 ± 0.003 Å
α	117.671 ± 0.002°
β	90.941 ± 0.002°
γ	99.691 ± 0.002°
Cell volume	923.8 ± 0.3 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0521
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	1.824
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500321.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500321.cif
34447	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500321 via cif-deposit CGI script.	4500321.cif