Crystallography Open Database

Information card for entry 7216145

Preview

Coordinates	7216145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H28 Br4 N2 O
Calculated formula	C14 H28 Br4 N2 O
SMILES	BrC(Br)(Br)Br.[O-]C#N.[N+](CCC)(CCC)(CCC)CCC
Title of publication	Halogen bonding of electrophilic bromocarbons with pseudohalide anions.
Authors of publication	Rosokha, Sergiy V.; Stern, Charlotte L.; Swartz, Alan; Stewart, Rory
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2014
Journal volume	16
Journal issue	25
Pages of publication	12968 - 12979
a	8.3579 ± 0.0005 Å
b	19.0038 ± 0.0011 Å
c	12.9329 ± 0.0007 Å
α	90°
β	98.504 ± 0.002°
γ	90°
Cell volume	2031.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	5
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	0.0283
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.284
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180492 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/61.	7216145.cif
116306	2014-06-07	cif/ Updating files of 7216144, 7216145, 7216146, 7216147, 7216148 Original log message: Adding full bibliography for 7216144--7216148.cif.	7216145.cif
114363	2014-05-23	cif/ Adding structures of 7216144, 7216145, 7216146, 7216147, 7216148 via cif-deposit CGI script.	7216145.cif