Crystallography Open Database

Information card for entry 1553627

Preview

Coordinates	1553627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H18 Fe O4
Calculated formula	C35 H18 Fe O4
SMILES	[Fe]12([O]3[C@@H]4[C]52=[C]21[C@H]3C1=C4c3c(cccc3)C(=C(c3c2cccc3)c2c5cccc2)c2c1cccc2)(C#[O])(C#[O])C#[O]
Title of publication	From tetrabenzoheptafulvalene to sp2 carbon nano-rings
Authors of publication	Cheung, Kwan Yin; Yang, Shuaijun; Miao, Qian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	5
Pages of publication	699
a	8.8576 ± 0.0007 Å
b	9.515 ± 0.0007 Å
c	15.8743 ± 0.0012 Å
α	79.571 ± 0.002°
β	74.479 ± 0.002°
γ	86.413 ± 0.002°
Cell volume	1267.66 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
235222 (current)	2019-11-23	cif/ Adding structures of 1553627, 1553628, 1553629, 1553630, 1553631 via cif-deposit CGI script.	1553627.cif