Crystallography Open Database

Information card for entry 7242991

Preview

Coordinates	7242991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H22 B F2 I2 N O
Calculated formula	C33 H22 B F2 I2 N O
SMILES	Ic1c2O[B](F)(F)[N](c3ccc(C(=C(c4ccccc4)c4ccccc4)c4ccccc4)cc3)=Cc2cc(I)c1
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	6.2357 ± 0.0003 Å
b	9.7731 ± 0.0004 Å
c	24.6541 ± 0.001 Å
α	79.707 ± 0.001°
β	88.857 ± 0.002°
γ	85.753 ± 0.002°
Cell volume	1474.2 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0343
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0634
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation wavelength	0.7288 Å
Diffraction radiation type	synchrotron
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.	7242991.cif
266240	2021-06-08	cif/ Adding structures of 7242988, 7242989, 7242990, 7242991, 7242992 via cif-deposit CGI script.	7242991.cif