Crystallography Open Database

Information card for entry 4108673

Preview

Structure parameters

Formula	C24 H28 N4
Calculated formula	C24 H28 N4
SMILES	N#CC1([C@]2([C@@]3(C=C(C[C@@H]3[C@H](C(=C2CC)CC)C1(C#N)C#N)C)CC)CC)C#N.N#CC1([C@@]2([C@]3(C=C(C[C@H]3[C@@H](C(=C2CC)CC)C1(C#N)C#N)C)CC)CC)C#N
Title of publication	Once Cleaved C-C Bond Was Reformed: Reversible C-C Bond Cleavage of Dihydroindenyltitanium Complexes
Authors of publication	Tamotsu Takahashi; Zhiyi Song; Yi-Fang Hsieh; Kiyohiko Nakajima; Ken-ichiro Kanno
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	15236 - 15237
a	9.0325 ± 0.0003 Å
b	13.7934 ± 0.0004 Å
c	18.6445 ± 0.0006 Å
α	78.138 ± 0.001°
β	85.117 ± 0.001°
γ	72.306 ± 0.001°
Cell volume	2165.11 ± 0.12 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1101
Residual factor for significantly intense reflections	0.071
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4108673.cif
178832	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/86.	4108673.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108673.cif
57041	2012-05-16	cif/ Adding structures of 4108673 via cif-deposit CGI script.	4108673.cif