Crystallography Open Database

Information card for entry 7043802

Preview

Structure parameters

Formula	C37 H57 B N4 O
Calculated formula	C37 H57 B N4 O
SMILES	[B]1(C(=N\c2ccc(cc2)OC)/N(C(=[N]1c1ccc(cc1)C(C)(C)C)NC(C)C)C(C)C)(C1CCCCC1)C1CCCCC1
Title of publication	Insertion reactions of small unsaturated molecules in the N–B bonds of boron guanidinates
Authors of publication	Ramos, Alberto; Antiñolo, Antonio; Carrillo-Hermosilla, Fernando; Fernández-Galán, Rafael; Montero-Rama, María del Pilar; Villaseñor, Elena; Rodríguez-Diéguez, Antonio; García-Vivó, Daniel
Journal of publication	Dalton Trans.
Year of publication	2017
a	10.673 ± 0.0007 Å
b	11.9049 ± 0.0009 Å
c	16.1199 ± 0.0011 Å
α	68.82 ± 0.002°
β	85.544 ± 0.002°
γ	64.423 ± 0.002°
Cell volume	1715.2 ± 0.2 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	0.0924
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7043802.cif
199029	2017-07-25	cif/ Adding structures of 7043797, 7043798, 7043799, 7043800, 7043801, 7043802 via cif-deposit CGI script.	7043802.cif