Crystallography Open Database

Information card for entry 7708433

Preview

Coordinates	7708433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H40 F8 Fe N4
Calculated formula	C68 H40 F8 Fe N4
SMILES	[Fe]123456789[c]%10(C(=c%11n%12c%13nc(cc%13c(c%13c(F)cccc%13F)c%12cc%11)=C(c%11[nH]c(cc%11Cc%11c(F)cccc%11F)C(=c%11nc(C(c%12ccccc%12)[c]%121[cH]6[cH]5[cH]8[cH]2%12)cc%11)c1c(F)cccc1F)c1c(F)cccc1F)c1ccccc1)[cH]3[cH]7[cH]9[cH]4%10
Title of publication	Structural isolation of NIR absorbing ferrocenyl bridged N-confused fused expanded phlorin, N-confused porphodimethene and the π-extended corrorin isomer: synthesis and characterization
Authors of publication	Chakraborty, Buddhadeb; Sahoo, Sumit; Narayansamy, Raja; Usharani, Dandamudi; Rath, Harapriya
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.8521 ± 0.0018 Å
b	17.56 ± 0.003 Å
c	17.76 ± 0.003 Å
α	118.145 ± 0.005°
β	93.156 ± 0.005°
γ	99.868 ± 0.005°
Cell volume	2903.9 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.73 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	0.1055
Residual factor for significantly intense reflections	0.0735
Weighted residual factors for significantly intense reflections	0.1804
Weighted residual factors for all reflections included in the refinement	0.191
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
269328 (current)	2021-09-28	cif/ Adding structures of 7708433 via cif-deposit CGI script.	7708433.cif