Crystallography Open Database

Information card for entry 4106353

Preview

Coordinates	4106353.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 Br2
Calculated formula	C22 H30 Br2
SMILES	Brc1c(cc(c2cccc2c1)Br)CCCCCCCCCCCC
Title of publication	Stimuli-Responsive Azulene-Based Conjugated Oligomers with Polyaniline-like Properties
Authors of publication	Elizabeth Amir; Roey J. Amir; Luis M. Campos; Craig J. Hawker
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	10046 - 10049
a	26.224 ± 0.005 Å
b	4.8977 ± 0.0009 Å
c	15.896 ± 0.003 Å
α	90°
β	97.271 ± 0.003°
γ	90°
Cell volume	2025.2 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1253
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.122
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
178809 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/63.	4106353.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106353.cif
53153	2012-04-18	cif/ Adding structures of 4106353 via cif-deposit CGI script.	4106353.cif