Crystallography Open Database

Information card for entry 7120335

7120334 << 7120335 >> 7120336

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Structure parameters

Chemical name	FUSED BICYCLIC EXPANDED ISOPHLORIN
Formula	C99 H37 Cl3 F20 S10
Calculated formula	C99 H37 Cl3 F20 S10
SMILES	c12c3c4c5c6c(c3c3c7c1cc(C(=c1ccc(=C(c8ccc(C(=c9ccc(=C(c(c7)s3)c3c(c(c(c(c3F)F)F)F)F)s9)c3ccccc3)s8)c3ccccc3)s1)c1c(c(c(c(c1F)F)F)F)F)s2)sc(c6)C(=c1ccc(=C(c2ccc(C(=c3ccc(=C(c(c5)s4)c4c(c(c(c(c4F)F)F)F)F)s3)c3ccccc3)s2)c2ccccc2)s1)c1c(c(c(c(c1F)F)F)F)F.ClC(Cl)Cl
Title of publication	Naphthalene-fused Dimer of an Anti-aromatic Expanded Isophlorin
Authors of publication	Reddy, Baddigam Kiran; Rawson, Jeff; Gadekar, Santosh C.; Kogerler, Paul; Anand, Venkataramanarao Govindan
Journal of publication	Chem. Commun.
Year of publication	2017
a	15.552 ± 0.003 Å
b	17.106 ± 0.003 Å
c	20.345 ± 0.004 Å
α	109.332 ± 0.004°
β	104.391 ± 0.004°
γ	96.259 ± 0.004°
Cell volume	4837.4 ± 1.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.2802
Residual factor for significantly intense reflections	0.1198
Weighted residual factors for significantly intense reflections	0.2465
Weighted residual factors for all reflections included in the refinement	0.2895
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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