Crystallography Open Database

Information card for entry 1551335

Preview

Coordinates	1551335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H21 Br O10
Calculated formula	C19 H21 Br O10
SMILES	O=C(C)O[C@@H]1[C@@H](COC(=O)C)O[C@@H](OCC#CC#CCBr)[C@@H]([C@H]1OC(=O)C)OC(=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	28.5038 ± 0.0003 Å
b	6.6628 ± 0.0006 Å
c	13.4137 ± 0.0007 Å
α	90°
β	117.232 ± 0.002°
γ	90°
Cell volume	2265.1 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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	0.113
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.2071
Weighted residual factors for all reflections included in the refinement	0.2282
Goodness-of-fit parameter for all reflections included in the refinement	1.367
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
215832 (current)	2019-06-11	cif/ Adding structures of 1551335 via cif-deposit CGI script.	1551335.cif