Crystallography Open Database

Information card for entry 4108726

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Structure parameters

Formula	C27 H39 B N2
Calculated formula	C27 H39 B N2
SMILES	B1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C
Title of publication	Chemistry of Boryllithium: Synthesis, Structure, and Reactivity
Authors of publication	Yasutomo Segawa; Yuta Suzuki; Makoto Yamashita; Kyoko Nozaki
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16069 - 16079
a	7.413 ± 0.005 Å
b	9.362 ± 0.007 Å
c	18.458 ± 0.014 Å
α	77.366 ± 0.018°
β	86.92 ± 0.02°
γ	77.526 ± 0.019°
Cell volume	1220.4 ± 1.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1329
Residual factor for significantly intense reflections	0.0925
Weighted residual factors for significantly intense reflections	0.2483
Weighted residual factors for all reflections included in the refinement	0.2771
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4108726.cif
178833	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/87.	4108726.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108726.cif
57094	2012-05-16	cif/ Adding structures of 4108726 via cif-deposit CGI script.	4108726.cif