Crystallography Open Database

Information card for entry 4113000

Preview

Coordinates	4113000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H23 B11 Br6
Calculated formula	C9 H23 B11 Br6
SMILES	[CH]1234[B]567(C)[B]891(C)[B]1%102(C)[B]2%113(C)[B]345(C)[B]456([B]678([B]791([B]1%102([B]%1134([B]5671Br)Br)Br)Br)Br)[Br]C(C)C
Title of publication	Alkylating Agents Stronger than Alkyl Triflates
Authors of publication	Tsuyoshi Kato; Evgenii Stoyanov; Jens Geier; Hansjörg Grützmacher; Christopher A. Reed
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12451 - 12457
a	9.2876 ± 0.0009 Å
b	19.4342 ± 0.0019 Å
c	13.2672 ± 0.0014 Å
α	90°
β	100.707 ± 0.002°
γ	90°
Cell volume	2353 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
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	0.0496
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0775
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178901 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113000.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113000.cif
65420	2012-09-05	cif/ Adding structures of 4113000 via cif-deposit CGI script.	4113000.cif