Crystallography Open Database

Information card for entry 4109956

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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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109956.cif
176467	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