Crystallography Open Database

Information card for entry 1501639

Preview

Coordinates	1501639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Br
Calculated formula	C27 H21 Br
SMILES	c1ccc2c(c1)C1(c3c2cccc3)c2ccccc2c2c1cccc2.CCBr
Title of publication	Molecular Tectonics. Use of Br...aryl Supramolecular Interactions for the construction of Organized Networks from 9,9'-spirobifluorene in the Crystalline State.
Authors of publication	Ulrich Darbost; Janie Cabana; Eric Demers; Thierry Maris; James D. Wuest
Journal of publication	CheM
Year of publication	2011
Journal volume	1
Pages of publication	52 - 12369
a	10.4523 ± 0.0002 Å
b	17.8465 ± 0.0003 Å
c	11.039 ± 0.0002 Å
α	90°
β	90.004 ± 0.001°
γ	90°
Cell volume	2059.18 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0339
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0897
Weighted residual factors for all reflections included in the refinement	0.0905
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501639.cif
111524	2014-04-24	cif/1/50/ (saulius@koala.ibt.lt) Adding DOI 10.5618/chem.2011.v1.n1.7 to the relevant structures.	1501639.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501639.cif
28753	2011-11-01	../uploads/cif-deposit/cod/cif Adding structures of 1501635, 1501636, 1501637, 1501638, 1501639, 1501640 via cif-deposit CGI script.	1501639.cif