Crystallography Open Database

Information card for entry 7712973

Preview

Coordinates	7712973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H17 Br N2 O2
Calculated formula	C25 H17 Br N2 O2
SMILES	Brc1ccc(Oc2ccc(n3c(nc4c3cccc4)c3c(O)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	7.3752 ± 0.0004 Å
b	22.593 ± 0.0014 Å
c	12.2479 ± 0.0007 Å
α	90°
β	99.23 ± 0.005°
γ	90°
Cell volume	2014.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0535
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0755
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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