Crystallography Open Database

Information card for entry 7043798

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Structure parameters

Formula	C36 H56 B N3 O
Calculated formula	C36 H56 B N3 O
SMILES	[C@@H]1(c2ccccc2)N(C(=[N](c2ccc(cc2)C(C)(C)C)[B](C2CCCCC2)(C2CCCCC2)O1)NC(C)C)C(C)C
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	16.181 ± 0.004 Å
b	16.181 ± 0.003 Å
c	12.989 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3400.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.0946
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	0.71069 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.	7043798.cif
199029	2017-07-25	cif/ Adding structures of 7043797, 7043798, 7043799, 7043800, 7043801, 7043802 via cif-deposit CGI script.	7043798.cif