Crystallography Open Database

Information card for entry 4086231

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Structure parameters

Formula	C38 H40 B3 La N2
Calculated formula	C38 H40 B3 La N2
SMILES	[La]123456789%10%11%12%13%14%15%16([N](=CN(C(C)C)[B]%174=[CH]1[CH]5=[CH]2[CH]3=[CH]6%17)C(C)C)([CH]1=[CH]7[B]8(=[CH]9[CH]%10=[CH]%111)C#Cc1ccccc1)[CH]1=[CH]%12[CH]%13=[CH]%14[CH]%15=[B]1%16C#Cc1ccccc1
Title of publication	Tris(boratabenzene) Lanthanum Complexes: Synthesis, Structure, and Reactivity
Authors of publication	Wang, Chunhong; Leng, Xuebing; Chen, Yaofeng
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	13
Pages of publication	3216
a	24.026 ± 0.003 Å
b	8.9614 ± 0.001 Å
c	15.8076 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3403.5 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0764
Weighted residual factors for all reflections included in the refinement	0.0804
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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
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.	4086231.cif
154500	2015-09-05	cif/ Adding structures of 4086229, 4086230, 4086231 via cif-deposit CGI script.	4086231.cif