Crystallography Open Database

Information card for entry 1504744

Preview

Coordinates	1504744.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H64.5 B2 Cl3 N1.5 O8 S4
Calculated formula	C50 H61 B2 Cl3 N1.5 O8 S4
SMILES	c12c3cc(cc1S1c4c(c(cc(c4)C(C)(C)C)S(c4c5c(cc(c4)C(C)(C)C)S4c6c(c(cc(c6)C(C)(C)C)S3=O)O[B](CC)(O5)[O]=4)=O)OB(CC)(O2)[O]=1)C(C)(C)C.CC#N.C(CCl)Cl.CC#N.C(CCl)Cl
Title of publication	Synthesis of dinuclear boron complexes of sulfinylcalix[4]arenes: Syn/Anti stereocontrol by the arrangement of the sulfinyl functions.
Authors of publication	Morohashi, Naoya; Kitahara, Tsuyoshi; Arima, Tomoko; Tanaka, Shinya; Ohba, Yoshihiro; Hattori, Tetsutaro
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2845 - 2848
a	12.1522 ± 0.0001 Å
b	15.2957 ± 0.0001 Å
c	30.1893 ± 0.0002 Å
α	90°
β	99.7647 ± 0.0004°
γ	90°
Cell volume	5530.18 ± 0.07 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 2 K
Number of distinct elements	7
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	0.0728
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1774
Weighted residual factors for all reflections included in the refinement	0.1843
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504744.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504744.cif
42333	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504744 via cif-deposit CGI script.	1504744.cif