Crystallography Open Database

Information card for entry 7711315

Preview

Coordinates	7711315.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H54 B N3
Calculated formula	C56 H54 B N3
SMILES	N(c1ccc(C#Cc2ccc(N(C)C)cc2)cc1)(c1ccc(C#Cc2ccc(N(C)C)cc2)cc1)c1ccc(cc1)B(c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C
Title of publication	Triarylborane-triphenylamine based luminophore for the mitochondria targeted live cell imaging and colorimetric detection of aqueous fluoride
Authors of publication	P, Chinna Ayya Swamy; Raveendran, Archana V.; Sivakrishna, Narra; Nandi, Rajendra Prasad
Journal of publication	Dalton Transactions
Year of publication	2022
a	13.122 ± 0.002 Å
b	19.08 ± 0.004 Å
c	19.964 ± 0.004 Å
α	76.429 ± 0.004°
β	77.166 ± 0.004°
γ	76.851 ± 0.004°
Cell volume	4655.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.247
Residual factor for significantly intense reflections	0.1235
Weighted residual factors for significantly intense reflections	0.3115
Weighted residual factors for all reflections included in the refinement	0.3456
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7711315.cif
278092	2022-09-23	cif/ Adding structures of 7711314, 7711315 via cif-deposit CGI script.	7711315.cif