Crystallography Open Database

Information card for entry 1573806

Preview

Coordinates	1573806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.07 H62 Cl6 O4 P2 S2
Calculated formula	C67.98 H71.94 Cl6 O4 P2 S2
Title of publication	From flat to twisted - multifunctional phosphacyclic nanocarbons based on Vat Orange 3.
Authors of publication	Dadgaryeganeh, Reza; LeBlanc, Jesse; Pradhan, Ekadashi; Miao, Dandan; Hussein, Amaar; Hunter, Howard N.; Zeng, Tao; Romero-Nieto, Carlos; Baumgartner, Thomas
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	8
Pages of publication	3680 - 3692
a	13.3952 ± 0.0016 Å
b	7.8096 ± 0.0009 Å
c	30.55 ± 0.004 Å
α	90°
β	95.775 ± 0.004°
γ	90°
Cell volume	3179.7 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1722
Residual factor for significantly intense reflections	0.0997
Weighted residual factors for significantly intense reflections	0.1631
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298108 (current)	2025-03-04	cif/ Updating files of 1573806, 1573807, 1573808, 1573809, 1573810 Original log message: Adding full bibliography for 1573806--1573810.cif.	1573806.cif
297529	2025-01-30	cif/ Adding structures of 1573806, 1573807, 1573808, 1573809, 1573810 via cif-deposit CGI script.	1573806.cif