Crystallography Open Database

Information card for entry 7119137

7119136 << 7119137 >> 7119138

Preview

Coordinates	7119137.cif
External links	PubChem

Structure parameters

Formula	C33 H49 Li2 O3
Calculated formula	C33 H49 Li2 O3
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	8.5802 ± 0.0005 Å
b	9.438 ± 0.0005 Å
c	20.2265 ± 0.0011 Å
α	80.998 ± 0.002°
β	82.494 ± 0.002°
γ	70.198 ± 0.002°
Cell volume	1516.79 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7119137.cif
185775	2016-08-12	cif/ Adding structures of 7119136, 7119137 via cif-deposit CGI script.	7119137.cif