Crystallography Open Database

Information card for entry 4112108

Preview

Coordinates	4112108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 Br O
Calculated formula	C17 H24 Br O
SMILES	Br[C@H]1[C@H](O)c2c([C@@H]1CC)c(c(c(c2)CC)CC)CC.Br[C@@H]1[C@@H](O)c2c([C@H]1CC)c(c(c(c2)CC)CC)CC
Title of publication	Formation of Indene Derivatives from Bis(cyclopentadienyl)titanacyclopentadienes with Alkyl Group Migration via Carbon-Carbon Bond Cleavage
Authors of publication	Tamotsu Takahashi; Yuichi Kuzuba; Fanzhi Kong; Kiyohiko Nakajima; Zhenfeng Xi
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17188 - 17189
a	15.221 ± 0.0006 Å
b	27.188 ± 0.001 Å
c	12.4654 ± 0.0004 Å
α	90°
β	90.0265 ± 0.0006°
γ	90°
Cell volume	5158.5 ± 0.3 Å³
Cell temperature	298.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.556
Diffraction radiation wavelength	0.7107 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.	4112108.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112108.cif
63729	2012-08-06	cif/ Adding structures of 4112108 via cif-deposit CGI script.	4112108.cif