Crystallography Open Database

Information card for entry 4025244

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Coordinates	4025244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H8 N2 O
Calculated formula	C10 H8 N2 O
Title of publication	Expanded Scope of Synthetic Bacteriochlorins via Improved Acid Catalysis Conditions and Diverse Dihydrodipyrrin-Acetals
Authors of publication	Michael Krayer; Marcin Ptaszek; Han-Je Kim; Kelly R. Meneely; Dazhong Fan; Kristen Secor; Jonathan S. Lindsey
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1016 - 1039
a	9.5287 ± 0.0003 Å
b	17.6893 ± 0.0006 Å
c	9.7101 ± 0.0003 Å
α	90°
β	91.9406 ± 0.0016°
γ	90°
Cell volume	1635.76 ± 0.09 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.087
Residual factor for significantly intense reflections	0.066
Weighted residual factors for all reflections	0.065
Weighted residual factors for significantly intense reflections	0.06
Goodness-of-fit parameter for significantly intense reflections	1.54
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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