Crystallography Open Database

Information card for entry 4088459

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Structure parameters

Formula	C27 H34 N4
Calculated formula	C27 H34 N4
SMILES	N#CC1([C@H]2[C@]3(C=CC[C@]3([C@](C(=C2)CCC)(C1(C#N)C#N)CCC)CCC)CCC)C#N.N#CC1([C@@H]2[C@@]3(C=CC[C@@]3([C@@](C(=C2)CCC)(C1(C#N)C#N)CCC)CCC)CCC)C#N
Title of publication	Separation of Five Linearly Aligned Carbons into Two-Carbon and Three-Carbon Groups on Titanium
Authors of publication	Song, Zhiyi; Hsieh, Yi-Fang; Nakajima, Kiyohiko; Kanno, Ken-ichiro; Takahashi, Tamotsu
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	8
Pages of publication	1092
a	8.5413 ± 0.0003 Å
b	9.5405 ± 0.0004 Å
c	15.9126 ± 0.0006 Å
α	76.1641 ± 0.0012°
β	85.1754 ± 0.0013°
γ	78.7076 ± 0.0012°
Cell volume	1233.75 ± 0.08 Å³
Cell temperature	298.1 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 significantly intense reflections	0.0739
Weighted residual factors for all reflections included in the refinement	0.1823
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4088459.cif
237590	2019-11-24	cif/ Adding structures of 4088459 via cif-deposit CGI script.	4088459.cif