Crystallography Open Database

Information card for entry 4087174

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Structure parameters

Formula	C62 H68 B2 N2
Calculated formula	C62 H68 B2 N2
SMILES	N12C(=C3N(C(=C1C(c1ccc(C(C)(C)C)cc1)=C(B2c1ccccc1)c1ccc(cc1)C(C)(C)C)C)B(C(=C3c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccccc1)C
Title of publication	Zirconocene-Based Methods for the Preparation of BN-Indenes: Application to the Synthesis of 1,5-Dibora-4a,8a-diaza-1,2,3,5,6,7-hexaaryl-4,8-dimethyl-s-indacenes
Authors of publication	Morgan, Matthew M.; Patrick, Evan A.; Rautiainen, J. Mikko; Tuononen, Heikki M.; Piers, Warren E.; Spasyuk, Denis M.
Journal of publication	Organometallics
Year of publication	2017
a	10.806 ± 0.0004 Å
b	12.358 ± 0.0003 Å
c	21.034 ± 0.0007 Å
α	88.301 ± 0.002°
β	79.267 ± 0.001°
γ	68.171 ± 0.002°
Cell volume	2559.46 ± 0.15 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.1066
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1933
Weighted residual factors for all reflections included in the refinement	0.2449
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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.	4087174.cif
258458	2020-10-19	cif/4 Fixing Z values and formulae	4087174.cif
194105	2017-03-09	cif/ Adding structures of 4087166, 4087167, 4087168, 4087169, 4087170, 4087171, 4087172, 4087173, 4087174 via cif-deposit CGI script.	4087174.cif