Crystallography Open Database

Information card for entry 7104294

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Structure parameters

Formula	C64 H76 B3 N
Calculated formula	C64 H76 B3 N
SMILES	N1(c2ccc(cc2B(c2cc(ccc12)B(c1c(cc(cc1C)C)C)c1c(C)cc(cc1C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)B(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C
Title of publication	Synthesis and reactivity of a bis(dimesitylboryl)azaborine and its fluoride sensing ability.
Authors of publication	Agou, Tomohiro; Sekine, Masaki; Kobayashi, Junji; Kawashima, Takayuki
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2009
Journal volume	34
Journal issue	14
Pages of publication	1894 - 1896
a	14.1943 ± 0.0011 Å
b	23.5686 ± 0.0013 Å
c	16.7739 ± 0.0011 Å
α	90°
β	108.418 ± 0.001°
γ	90°
Cell volume	5324.1 ± 0.6 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1544
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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