Crystallography Open Database

Information card for entry 7028529

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Structure parameters

Formula	C34 H37 B N2
Calculated formula	C34 H37 B N2
SMILES	[nH]1c(C(c2cc(ccc2)B(c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)(c2[nH]ccc2)C)ccc1
Title of publication	Triarylborane-dipyrromethane conjugates bearing dual receptor sites: the synthesis and evaluation of the anion binding site preference.
Authors of publication	Swamy P, Chinna Ayya; Priyanka, Ragam N.; Thilagar, Pakkirisamy
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	4067 - 4075
a	9.698 ± 0.005 Å
b	14.912 ± 0.005 Å
c	20.185 ± 0.005 Å
α	106.481 ± 0.005°
β	102.511 ± 0.005°
γ	90.017 ± 0.005°
Cell volume	2726.7 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0901
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.1926
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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