Crystallography Open Database

Information card for entry 2007829

2007828 << 2007829 >> 2007830

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Structure parameters

Chemical name	o-Phenylenediamine and Pyrocatechol (1:1) monohydrate complex
Formula	C12 H15 N2 O2.5
Calculated formula	C12 H15 N2 O2.5
SMILES	Oc1ccccc1O.O.Nc1ccccc1N
Title of publication	<i>o</i>-Phenylenediamine Pyrocatechol Hemihydrate Complex
Authors of publication	Shyamaprosad Goswami; Reshmi Mukherjee; Gur Dayal Nigam; Kandasamy Chinnakali; Hoong-Kun Fun
Journal of publication	Acta Crystallographica Section C
Year of publication	1998
Journal volume	54
Journal issue	11
Pages of publication	1647 - 1649
a	9.0498 ± 0.0002 Å
b	5.2275 ± 0.0001 Å
c	25.0771 ± 0.0002 Å
α	90°
β	97.71°
γ	90°
Cell volume	1175.62 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for all reflections	0.1066
Weighted residual factors for significantly intense reflections	0.0959
Goodness-of-fit parameter for all reflections	1.057
Goodness-of-fit parameter for significantly intense reflections	1.113
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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