Crystallography Open Database

Information card for entry 7223887

Preview

Coordinates	7223887.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H27 Fe N O2 S
Calculated formula	C32 H27 Fe N O2 S
SMILES	[Fe]12345678([c]9(c%10cccc(Sc%11ccc%12C(=O)N(C(=O)c%13cccc%11c%12%13)CCCC)c%10)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Heteroatom‒Connected Ferrocenyl Substituted Naphthalimides
Authors of publication	Misra, Rajneesh; Reddy, T. Sheshashena; Maragani, Ramesh; Dhokale, Bhausaheb; Shaikh, Mobin M.
Journal of publication	RSC Adv.
Year of publication	2016
a	12.1041 ± 0.0007 Å
b	14.5758 ± 0.001 Å
c	16.2867 ± 0.0009 Å
α	84.266 ± 0.005°
β	84.771 ± 0.004°
γ	67.853 ± 0.006°
Cell volume	2643.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
182257 (current)	2016-04-27	cif/7 Fixing some files with wrong Z'	7223887.cif
174501	2016-01-15	cif/ Adding structures of 7223887, 7223888 via cif-deposit CGI script.	7223887.cif