Crystallography Open Database

Information card for entry 4500319

Preview

Coordinates	4500319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Br2 O2
Calculated formula	C22 H22 Br2 O2
SMILES	Brc1c(ccc(c1)C12CC3CC(CC(C3)(C2)c2cc(Br)c(cc2)O)C1)O
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	6.909 ± 0.001 Å
b	10.591 ± 0.002 Å
c	14.238 ± 0.004 Å
α	108.02 ± 0.003°
β	97.455 ± 0.003°
γ	102.059 ± 0.002°
Cell volume	947.5 ± 0.3 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	0.0429
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.0996
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
179534 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/03.	4500319.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500319.cif
34445	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500319 via cif-deposit CGI script.	4500319.cif