Crystallography Open Database

Information card for entry 7717788

Preview

Coordinates	7717788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H63 B Cu F4 N5 O P2
Calculated formula	C62 H63 B Cu F4 N5 O P2
Title of publication	Identification of novel triazolylquinoxaline-based metal complexes supported by experimental and virtual screenings.
Authors of publication	Holzhauer, Laura; Shekhovtsev, Vitalii; Bruschi, Cecilia; Gunther, Mathis; Fuhr, Olaf; Hodapp, Patrick; Bizzarri, Claudia; Wenzel, Wolfgang; Jung, Nicole; Bräse, Stefan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	8
Pages of publication	3287 - 3295
a	12.1631 ± 0.0005 Å
b	14.7155 ± 0.0005 Å
c	16.7678 ± 0.0006 Å
α	77.662 ± 0.003°
β	78.968 ± 0.003°
γ	78.15 ± 0.003°
Cell volume	2835.06 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1257
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	0.96
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34143 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298256 (current)	2025-03-04	cif/ Updating files of 7717781, 7717782, 7717783, 7717784, 7717785, 7717786, 7717787, 7717788, 7717789 Original log message: Adding full bibliography for 7717781--7717789.cif.	7717788.cif
297238	2025-01-09	cif/ Adding structures of 7717781, 7717782, 7717783, 7717784, 7717785, 7717786, 7717787, 7717788, 7717789 via cif-deposit CGI script.	7717788.cif