Crystallography Open Database

Information card for entry 7712970

Preview

Coordinates	7712970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H16 B Br F2 N2 O2
Calculated formula	C25 H16 B Br F2 N2 O2
SMILES	Brc1ccc(Oc2ccc(n3c4ccccc4[n]4c3c3c(O[B]4(F)F)cccc3)cc2)cc1
Title of publication	2-Hydroxyphenyl Benzimidazoles and their Boron Complexes: Synthesis, Structure, Aggregation-Induced Emission and Picric acid Sensing
Authors of publication	Arumugam, Ramar; Nayak, Prakash; Dey, Bijoy; Kannan, Ramkumar; Venkatasubbaiah, Krishnan; Chandrasekhar, Vadapalli
Journal of publication	Dalton Transactions
Year of publication	2023
a	23.5034 ± 0.001 Å
b	9.7906 ± 0.0005 Å
c	19.648 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4521.2 ± 0.4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1882
Weighted residual factors for all reflections included in the refinement	0.1971
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
283602 (current)	2023-05-09	cif/ Adding structures of 7712968, 7712969, 7712970, 7712971, 7712972, 7712973, 7712974, 7712975, 7712976, 7712977 via cif-deposit CGI script.	7712970.cif