Crystallography Open Database

Information card for entry 1551336

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Structure parameters

Formula	C19 H21 Br O10
Calculated formula	C19 H21 Br O10
SMILES	BrC#CC#CCO[C@@H]1O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=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	7.2835 ± 0.0002 Å
b	12.3657 ± 0.0004 Å
c	24.4205 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2199.45 ± 0.13 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551336.cif
215833	2019-06-11	cif/ Adding structures of 1551336 via cif-deposit CGI script.	1551336.cif