Crystallography Open Database

Information card for entry 7060469

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Coordinates	7060469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Br N2 O5
Calculated formula	C14 H9 Br N2 O5
Title of publication	Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
Authors of publication	Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	15
Pages of publication	6640 - 6650
a	3.8236 ± 0.0001 Å
b	26.8722 ± 0.0005 Å
c	13.2409 ± 0.0002 Å
α	90°
β	93.319 ± 0.002°
γ	90°
Cell volume	1358.2 ± 0.05 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.03
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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