Crystallography Open Database

Information card for entry 4025106

Preview

Coordinates	4025106.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H34 Br2 N2 O6
Calculated formula	C24 H34 Br2 N2 O6
SMILES	BrC1=C(OC2CC([N](=O)C(C2)(C)C)(C)C)C(=O)C(=C(Br)C1=O)OC1CC([N](=O)C(C1)(C)C)(C)C
Title of publication	Spin-Carrying Benzoquinone Derivatives
Authors of publication	Shin'ichi Nakatsuji; Mitsunori Nobusawa; Hideto Suzuki; Hiroki Akutsu; Jun-ichi Yamada
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	9345 - 9350
a	7.979 ± 0.005 Å
b	24.521 ± 0.006 Å
c	13.898 ± 0.005 Å
α	90°
β	98.42 ± 0.04°
γ	90°
Cell volume	2690 ± 2 Å³
Cell temperature	295.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for all reflections included in the refinement	0.0654
Goodness-of-fit parameter for all reflections included in the refinement	1.169
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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