Crystallography Open Database

Information card for entry 7119136

7119135 << 7119136 >> 7119137

Preview

Coordinates	7119136.cif
External links	PubChem

Structure parameters

Formula	C38 H62 Li4 N2 O4
Calculated formula	C38 H62 Li4 N2 O4
SMILES	[Li]12[C]3([Li](N1(C)(C)[Li]1[C]4([Li](N21(C)C)([O]1CCCC1)[O]1CCCC1)(CC4)c1ccccc1)([O]1CCCC1)[O]1CCCC1)(CC3)c1ccccc1
Title of publication	alpha-CC agostic structures and aggregation diversity in cyclopropyllithium derivatives
Authors of publication	Quentin Dufrois; Laure Vendier; Michel Etienne
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	6781
a	8.7871 ± 0.001 Å
b	9.5833 ± 0.0011 Å
c	13.1959 ± 0.0013 Å
α	104.353 ± 0.004°
β	93.696 ± 0.004°
γ	116.282 ± 0.004°
Cell volume	945.63 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1044
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119136.cif
185775	2016-08-12	cif/ Adding structures of 7119136, 7119137 via cif-deposit CGI script.	7119136.cif