Crystallography Open Database

Information card for entry 7242989

Preview

Coordinates	7242989.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H32 B I2 N O
Calculated formula	C45 H32 B I2 N O
SMILES	Ic1cc(I)cc2C=[N]([B](Oc12)(c1ccccc1)c1ccccc1)c1ccc(cc1)C(=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	The design of dihalogenated TPE monoboronate complexes as mechanofluorochromic crystals
Authors of publication	García-González, Ma. Carmen; Navarro-Huerta, Armando; Rodríguez-Muñoz, Fanny Chantal; Vera-Alvízar, Estefanía Guadalupe; Vera Ramírez, Marco A.; Rodríguez-Hernández, Joelis; Rodríguez, Mario; Rodríguez-Molina, Braulio
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	34
Pages of publication	5908 - 5917
a	10.864 ± 0.004 Å
b	12.004 ± 0.004 Å
c	14.739 ± 0.005 Å
α	99.378 ± 0.01°
β	91.705 ± 0.01°
γ	91.595 ± 0.01°
Cell volume	1894.6 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1126
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1629
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
268683 (current)	2021-09-06	cif/ Updating files of 7242988, 7242989, 7242990, 7242991, 7242992 Original log message: Adding full bibliography for 7242988--7242992.cif.	7242989.cif
266240	2021-06-08	cif/ Adding structures of 7242988, 7242989, 7242990, 7242991, 7242992 via cif-deposit CGI script.	7242989.cif