Crystallography Open Database

Information card for entry 4109956

Preview

Coordinates	4109956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 Cl N4
Calculated formula	C23 H25 Cl N4
SMILES	Cl[C@@H]1C=C[C@@H]2[C@H]1[C@@]1(C(=C([C@]2(C(C1(C#N)C#N)(C#N)C#N)CC)CC)CC)CC.Cl[C@H]1C=C[C@H]2[C@@H]1[C@]1(C(=C([C@@]2(C(C1(C#N)C#N)(C#N)C#N)CC)CC)CC)CC
Title of publication	1-Chloro-4,5,6,7-tetraalkyldihydroindene Formation by Reaction of Bis(cyclopentadienyl)titanacyclopentadienes with Titanium Chloride
Authors of publication	Tamotsu Takahashi; Zhiyi Song; Kimihiko Sato; Yuichi Kuzuba; Kiyohiko Nakajima; Ken-ichiro Kanno
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	11678 - 11679
a	14.246 ± 0.004 Å
b	18.017 ± 0.004 Å
c	17.078 ± 0.004 Å
α	90°
β	108.182 ± 0.011°
γ	90°
Cell volume	4164.6 ± 1.8 Å³
Cell temperature	298.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.223
Diffraction radiation wavelength	0.71075 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.	4109956.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109956.cif
58735	2012-05-30	cif/ Adding structures of 4109956 via cif-deposit CGI script.	4109956.cif