Crystallography Open Database

Information card for entry 7061973

7061972 << 7061973 >> 7061974

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Coordinates	7061973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 B N2 O2
Calculated formula	C24 H21 B N2 O2
SMILES	B(c1c(CN(Cc2c3ccccc3cc3ccccc23)C)cc(cc1)C#N)(O)O
Title of publication	Elucidation of a detection mechanism of a fluorescent sensor based on photo-induced electron transfer for water
Authors of publication	Fumoto, Takuma; Imato, Keiichi; Ooyama, Yousuke
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	44
Pages of publication	21037 - 21046
a	12.7784 ± 0.0015 Å
b	10.4451 ± 0.0012 Å
c	15.3432 ± 0.0018 Å
α	90°
β	104.358 ± 0.001°
γ	90°
Cell volume	1983.9 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0534
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1045
Goodness-of-fit parameter for all reflections included in the refinement	0.979
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKa
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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