Crystallography Open Database

Information card for entry 4337319

Preview

Coordinates	4337319.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	13
Formula	C42 H50 B Br Cl4 N2
Calculated formula	C42 H50 B Br Cl4 N2
SMILES	Br[B]1(Cc2n(cc[n+]2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)c2ccccc2c2ccccc12.ClCCl.ClCCl
Title of publication	Synthesis and luminescent properties of lewis base-appended borafluorenes.
Authors of publication	Berger, Christopher J.; He, Gang; Merten, Christian; McDonald, Robert; Ferguson, Michael J.; Rivard, Eric
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	3
Pages of publication	1475 - 1486
a	12.5593 ± 0.0009 Å
b	22.5211 ± 0.0015 Å
c	15.155 ± 0.001 Å
α	90°
β	101.145 ± 0.003°
γ	90°
Cell volume	4205.7 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0373
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179476 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/73.	4337319.cif
106271	2014-03-15	cif/ Adding structures of 4337315, 4337316, 4337317, 4337318, 4337319 via cif-deposit CGI script.	4337319.cif