Crystallography Open Database

Information card for entry 4109670

Preview

Coordinates	4109670.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H38 B2 Cl2 Cr N2
Calculated formula	C24 H38 B2 Cl2 Cr N2
SMILES	[Cr]123456789%10([c]%11([cH]6[cH]5[cH]4[cH]3[cH]2[cH]1%11)B(Cl)N(C(C)C)C(C)C)[c]1(B(Cl)N(C(C)C)C(C)C)[cH]7[cH]8[cH]9[cH]%101
Title of publication	Ansa [1]Trochrocenophanes and Their Related Unstrained 1,1'-Disubstituted Counterparts: Synthesis and Electronic Structure
Authors of publication	Holger Braunschweig; Thomas Kupfer; Matthias Lutz; Krzysztof Radacki
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8893 - 8906
a	10.8739 ± 0.0002 Å
b	14.2066 ± 0.0003 Å
c	16.5281 ± 0.0004 Å
α	90°
β	99.753 ± 0.001°
γ	90°
Cell volume	2516.38 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0703
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4109670.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109670.cif
58447	2012-05-28	cif/ Adding structures of 4109670 via cif-deposit CGI script.	4109670.cif