Crystallography Open Database

Information card for entry 7242122

Preview

Coordinates	7242122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H32 Br I2 N
Calculated formula	C22 H32 Br I2 N
Title of publication	Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.
Authors of publication	González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2021
Journal volume	23
Journal issue	5
Pages of publication	3531 - 3542
a	9.9332 ± 0.0004 Å
b	8.8016 ± 0.0004 Å
c	14.5701 ± 0.0007 Å
α	90°
β	98.374 ± 0.004°
γ	90°
Cell volume	1260.25 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0692
Goodness-of-fit parameter for all reflections included in the refinement	0.795
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
262727 (current)	2021-03-05	cif/ Updating files of 7242120, 7242121, 7242122, 7242123 Original log message: Adding full bibliography for 7242120--7242123.cif.	7242122.cif
261052	2021-01-19	cif/ Adding structures of 7242120, 7242121, 7242122, 7242123 via cif-deposit CGI script.	7242122.cif