Crystallography Open Database

Information card for entry 1551334

Preview

Coordinates	1551334.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Br O10
Calculated formula	C19 H21 Br O10
SMILES	[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OCC#CC#CBr)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C
Title of publication	A multistep single-crystal-to-single-crystal bromodiacetylene dimerization
Authors of publication	Tobias N. Hoheisel; Stephen Schrettl; Roman Marty; Tanya K. Todorova; Clemence Corminboeuf; Andrzej Sienkiewicz; Rosario Scopelliti; W. Bernd Schweizer; Holger Frauenrath
Journal of publication	Nature Chemistry
Year of publication	2013
Journal volume	5
Pages of publication	327 - 334
a	28.107 ± 0.005 Å
b	6.679 ± 0.0006 Å
c	13.398 ± 0.002 Å
α	90°
β	117.776 ± 0.013°
γ	90°
Cell volume	2225.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1286
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215831 (current)	2019-06-11	cif/ Adding structures of 1551334 via cif-deposit CGI script.	1551334.cif