Crystallography Open Database

Information card for entry 4500054

Preview

Coordinates	4500054.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H36 B N O4
Calculated formula	C44 H36 B N O4
SMILES	[B]12(Oc3ccc4c(c3c3c(O1)ccc1c3cccc1)cccc4)Oc1ccc3c(c1c1c(O2)ccc2c1cccc2)cccc3.[NH2+](CC)CC
Title of publication	Crystal Structures of Spiroborates Derived from [1,1'-Binaphthalene]-2,2'-diol (BINOL)
Authors of publication	Tao Tu; Thierry Maris; James D. Wuest
Journal of publication	Cryst. Growth & Design
Year of publication	2008
Journal volume	8
Pages of publication	1541 - 1546
a	28.665 ± 0.006 Å
b	15.857 ± 0.003 Å
c	7.3927 ± 0.0015 Å
α	90°
β	91.81 ± 0.03°
γ	90°
Cell volume	3358.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179531 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/00.	4500054.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4500054.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4500054.cif
26781	2011-09-25	../uploads/cif-deposit/cod/cif Adding structures of 4500052, 4500053, 4500054, 4500055 via cif-deposit CGI script.	4500054.cif