Crystallography Open Database

Information card for entry 7248904

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Coordinates	7248904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H8 Br N O3
Calculated formula	C14 H8 Br N O3
Title of publication	Switching of photoinduced proton transfer from one six-membered hydrogen-bonded ring to other: a molecule of hydrazine and pH sensor.
Authors of publication	Bhakta, Viki; Guchhait, Nikhil
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	28
Pages of publication	19290 - 19301
a	4.775 ± 0.0002 Å
b	11.0709 ± 0.0005 Å
c	22.9812 ± 0.0009 Å
α	90°
β	95.654 ± 0.001°
γ	90°
Cell volume	1208.96 ± 0.09 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0487
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0636
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.11
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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