Crystallography Open Database

Information card for entry 7134580

Preview

Coordinates	7134580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H31 Cl2 O P
Calculated formula	C44 H31 Cl2 O P
Title of publication	Unexpected cyclization of β-(hydroxymethyl)phosphole into 1-phospha-1,6a-dihydrophosphapentalene: a fused 1,3-butadiene-based luminophore
Authors of publication	Higashino, Tomohiro; Minobe, Riku; Machino, Tomoya; Imahori, Hiroshi
Journal of publication	Chemical Communications
Year of publication	2025
Journal volume	61
Journal issue	52
Pages of publication	9420 - 9423
a	8.9149 ± 0.0003 Å
b	12.5272 ± 0.0003 Å
c	15.9069 ± 0.0005 Å
α	104.806 ± 0.003°
β	90.682 ± 0.003°
γ	96.21 ± 0.003°
Cell volume	1705.95 ± 0.09 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0887
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
300457 (current)	2025-07-06	cif/ Updating files of 7134580, 7134581, 7134582 Original log message: Adding full bibliography for 7134580--7134582.cif.	7134580.cif
299784	2025-05-23	cif/ Adding structures of 7134580, 7134581, 7134582 via cif-deposit CGI script.	7134580.cif