Crystallography Open Database

Information card for entry 7064069

Preview

Coordinates	7064069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.67 H18.67 B2.67 F5.33 N5.33 O1.33
Calculated formula	C18.6667 H18.6667 B2.66667 F5.33333 N5.33333 O1.33333
Title of publication	Unexpected formation of α-formylated BOPHY in the reaction with copper salts
Authors of publication	Prasannan, Dijo; Nemykin, Victor N.
Journal of publication	New Journal of Chemistry
Year of publication	2025
Journal volume	49
Journal issue	45
Pages of publication	19649 - 19655
a	11.5405 ± 0.0007 Å
b	9.9104 ± 0.0006 Å
c	25.9429 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2967.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1418
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.128
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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