Crystallography Open Database

Information card for entry 7706038

Preview

Coordinates	7706038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 Mn2 N2 O7 P2
Calculated formula	C42 H34 Mn2 N2 O7 P2
Title of publication	Nonbenzenoid aromaticity of 1-phosphafulvenes: synthesis of phosphacymantrenes.
Authors of publication	Liu, Yanjie; Tian, Rongqiang; Duan, Zheng; Mathey, François
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	2
Pages of publication	476 - 479
a	18.7464 ± 0.0003 Å
b	13.8241 ± 0.0002 Å
c	15.378 ± 0.0002 Å
α	90°
β	97.0866 ± 0.0014°
γ	90°
Cell volume	3954.8 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0534
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7706038.html