Crystallography Open Database

Information card for entry 2200736

2200735 << 2200736 >> 2200737

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Structure parameters

Common name	(acenaphtylenide)2Ca.2THF
Chemical name	rac-[bis(3,3'-biacenaphthylenido)]bis(tetrahydrofuran-O)calcium
Formula	C32 H32 Ca O2
Calculated formula	C32 H32 Ca O2
SMILES	[Ca]123456789([O]%10CCCC%10)([O]%10CCCC%10)[cH]%10[cH]1[c]12[c]23[c]4%10cccc2C=CC1C1C=Cc2ccc[c]35[c]62[c]71[cH]8[cH]93
Title of publication	ansa-Calcocenes: <i>rac</i>-[bis(3,3'-biacenaphthylenido)]bis(tetrahydrofuran)calcium
Authors of publication	Sinnema, Piet-Jan; Twamley, Brendan; Shapiro, Pamela J.
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	10
Pages of publication	m438 - m440
a	16.1497 ± 0.0014 Å
b	8.6805 ± 0.0007 Å
c	35.047 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4913.2 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.091
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.128
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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