Crystallography Open Database

Information card for entry 7230724

Preview

Coordinates	7230724.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19.4 H12.8 Cl0.8 I2 N2
Calculated formula	C19.4 H12 Cl0.8 I2 N2
Title of publication	From diiodo Tröger's bases towards halogen-bonded porous organic crystalline materials
Authors of publication	González, Lucía; Graus, Sara; Tejedor, Rosa María; López, Pilar; Elguero, José; Serrano, José Luis; Uriel, Santiago
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	23
Pages of publication	3167
a	11.6765 ± 0.0002 Å
b	22.8696 ± 0.0004 Å
c	8.3636 ± 0.0001 Å
α	90°
β	110.549 ± 0.002°
γ	90°
Cell volume	2091.28 ± 0.06 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.976
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
229105 (current)	2019-11-17	cif/ Updating files of 7230723, 7230724, 7230725, 7230726 Original log message: Adding full bibliography for 7230723--7230726.cif.	7230724.cif
207953	2018-05-24	cif/ Adding structures of 7230723, 7230724, 7230725, 7230726 via cif-deposit CGI script.	7230724.cif