Crystallography Open Database

Information card for entry 4089012

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Structure parameters

Formula	C28 H45 B F2
Calculated formula	C28 H45 B F2
SMILES	B(c1c2C(CC(c2cc2c1C(CC2(CC)CC)(CC)CC)(CC)CC)(CC)CC)(F)F
Title of publication	Synthesis and Structural Characteristics of Discrete Organoboron and Organoaluminum Hydrides Incorporating Bulky Eind Groups
Authors of publication	Murosaki, Takahiro; Kaneda, Shohei; Maruhashi, Ryota; Sadamori, Kazuya; Shoji, Yoshiaki; Tamao, Kohei; Hashizume, Daisuke; Hayakawa, Naoki; Matsuo, Tsukasa
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	19
Pages of publication	3397
a	20.1669 ± 0.0006 Å
b	8.686 ± 0.0002 Å
c	15.4565 ± 0.0005 Å
α	90°
β	111.566 ± 0.003°
γ	90°
Cell volume	2517.97 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0628
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71075 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.	4089012.cif
237921	2019-11-24	cif/ Adding structures of 4089012, 4089013, 4089014, 4089015, 4089016, 4089017, 4089018, 4089019 via cif-deposit CGI script.	4089012.cif