Crystallography Open Database

Information card for entry 7134582

Preview

Coordinates	7134582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H29 O P
Calculated formula	C43 H29 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	9.9397 ± 0.0004 Å
b	18.8675 ± 0.0006 Å
c	15.917 ± 0.0007 Å
α	90°
β	94.485 ± 0.004°
γ	90°
Cell volume	2975.9 ± 0.2 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 2 K
Number of distinct elements	4
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	0.0765
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1323
Weighted residual factors for all reflections included in the refinement	0.1451
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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.	7134582.cif
299784	2025-05-23	cif/ Adding structures of 7134580, 7134581, 7134582 via cif-deposit CGI script.	7134582.cif