Crystallography Open Database

Information card for entry 7120739

7120738 << 7120739 >> 7120740

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Structure parameters

Formula	C30 H51 B2 N O4
Calculated formula	C30 H51 B2 N O4
SMILES	O1B(C2(C(CC(N2c2c(cccc2C(C)C)C(C)C)(C)C)(C)C)B2OCC(CO2)(C)C)OCC(C1)(C)C
Title of publication	Facile Insertion of a Cyclic Alkyl(Amino) Carbene Carbon into the B-B Bond of Diboron(4) Reagents
Authors of publication	Eichhorn, Antonius; Kuehn, Laura; Marder, Todd B.; Radius, Udo
Journal of publication	Chem. Commun.
Year of publication	2017
a	19.384 ± 0.002 Å
b	10.3921 ± 0.0013 Å
c	15.1929 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	3060.5 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0377
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7120739.cif
201667	2017-10-04	cif/ Adding structures of 7120737, 7120738, 7120739, 7120740 via cif-deposit CGI script.	7120739.cif