Crystallography Open Database

Information card for entry 4104682

Preview

Coordinates	4104682.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H54 B Li N2 O2
Calculated formula	C38 H54 B Li N2 O2
SMILES	B1(N(c2c(N1c1c(cccc1C(C)C)C(C)C)cccc2)c1c(cccc1C(C)C)C(C)C)[Li]([O]1CCCC1)[O]1CCCC1
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	2009
Journal volume	131
Pages of publication	9600 - 9600
a	11.19 ± 0.011 Å
b	17.754 ± 0.017 Å
c	18.41 ± 0.018 Å
α	90°
β	99.29 ± 0.006°
γ	90°
Cell volume	3609 ± 6 Å³
Cell temperature	103.15 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
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	0.1072
Residual factor for significantly intense reflections	0.0829
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.1993
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
178792 (current)	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 4/10/46.	4104682.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	4104682.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104682.cif
29708	2011-11-04	../uploads/cif-deposit/cod/cif Adding structures of 4104682 via cif-deposit CGI script.	4104682.cif