Crystallography Open Database

Information card for entry 2020058

2020057 << 2020058 >> 2020059

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Structure parameters

Common name	Tris(diglyme-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')potassium 1,2-dihydrocorannulenide
Chemical name	Tris[1-methoxy-2-(2-methoxyethoxy)ethane-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'']potassium hexacyclo[11.5.2.0^4,17^.0^7,16^.0^10,15^.0^14,18^]icosa-1,3,5,7(16),8,10(15),11,13,17-nonaenide
Formula	C38 H54 K O9
Calculated formula	C38 H54 K O9
Title of publication	Monoreduced 1,2-dihydrocorannulene <i>versus</i> the parent corannulene
Authors of publication	Spisak, Sarah N.; Hoover, Gabrielle C.; Wei, Zheng; Zabula, Alexander V.; Filatov, Alexander S.; Petrukhina, Marina A.
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	8
a	9.5274 ± 0.0008 Å
b	15.4463 ± 0.0013 Å
c	12.7366 ± 0.0011 Å
α	90°
β	98.731 ± 0.001°
γ	90°
Cell volume	1852.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1038
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181870 (current)	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/00	2020058.cif 2020058.hkl
152109	2015-07-16	cif/ hkl/ Adding structures of 2020058 via cif-deposit CGI script.	2020058.cif 2020058.hkl