Crystallography Open Database

Information card for entry 4110506

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Structure parameters

Formula	C48 H28
Calculated formula	C48 H28
SMILES	c12C(=C(C#Cc3ccccc3)C#Cc3ccccc3)c3c(C(=C(C#Cc4ccccc4)C#Cc4ccccc4)c1cccc2)cccc3
Title of publication	Reductive Bergman-Type Cyclizations of Cross-Conjugated Enediynes to Fulvene and Fulvalene Anions: The Role of the Substituent
Authors of publication	Noach Treitel; Lior Eshdat; Tuvia Sheradsky; Patrick M. Donovan; Rik R. Tykwinski; Lawrence T. Scott; Henning Hopf; Mordecai Rabinovitz
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	4703 - 4709
a	9.6788 ± 0.0006 Å
b	10.9806 ± 0.0007 Å
c	16.3051 ± 0.001 Å
α	77.922 ± 0.001°
β	76.998 ± 0.001°
γ	86.376 ± 0.001°
Cell volume	1650.85 ± 0.18 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0616
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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