Crystallography Open Database

Information card for entry 7249419

Preview

Coordinates	7249419.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Naphthalenediimide-bis-methoxyphenylphosphonium
Formula	C68 H70 B2 F8 N2 O10 P2
Calculated formula	C68 H70 B2 F8 N2 O10 P2
Title of publication	Unravelling the intramolecular n → σ* interaction in ultra-electron deficient naphthalenediimides and their radical ions.
Authors of publication	Kumar, Sharvan; Mandal, Kalyanashis; M R, Ajayakumar; Hundal, Geeta; Mukhopadhyay, Pritam
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2024
Journal volume	26
Journal issue	40
Pages of publication	26076 - 26083
a	10.208 ± 0.0008 Å
b	12.3079 ± 0.0005 Å
c	13.6327 ± 0.0011 Å
α	92.111 ± 0.005°
β	94.947 ± 0.007°
γ	92.151 ± 0.005°
Cell volume	1703.8 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1305
Residual factor for significantly intense reflections	0.0873
Weighted residual factors for significantly intense reflections	0.2728
Weighted residual factors for all reflections included in the refinement	0.3127
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
296707 (current)	2024-12-06	cif/ Updating files of 7249419 Original log message: Adding full bibliography for 7249419.cif.	7249419.cif
295002	2024-10-03	cif/ Adding structures of 7249419 via cif-deposit CGI script.	7249419.cif