Crystallography Open Database

Information card for entry 7019726

7019725 << 7019726 >> 7019727

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Coordinates	7019726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H41 B F15 P
Calculated formula	C40 H41 B F15 P
Title of publication	Frustrated Lewis pair addition to conjugated diynes: Formation of zwitterionic 1,2,3-butatriene derivatives.
Authors of publication	Feldhaus, Philipp; Schirmer, Birgitta; Wibbeling, Birgit; Daniliuc, Constantin G.; Fröhlich, Roland; Grimme, Stefan; Kehr, Gerald; Erker, Gerhard
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	30
Pages of publication	9135 - 9142
a	12.9072 ± 0.0005 Å
b	13.7445 ± 0.0004 Å
c	14.2563 ± 0.0006 Å
α	66.14 ± 0.002°
β	65.66 ± 0.002°
γ	66.373 ± 0.002°
Cell volume	2022.53 ± 0.14 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1181
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179901 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/97.	7019726.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019726.cif
64287	2012-08-12	cif/ Adding structures of 7019725, 7019726, 7019727, 7019728, 7019729, 7019730 via cif-deposit CGI script.	7019726.cif