Crystallography Open Database

Information card for entry 2014492

2014491 << 2014492 >> 2014493

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Structure parameters

Chemical name	(benzoylmethylene)triphenylphosphorane‒fumaric acid (2/1)
Formula	C28 H23 O3 P
Calculated formula	C28 H23 O3 P
SMILES	O=C(c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(c1ccccc1)C=P(c1ccccc1)(c1ccccc1)c1ccccc1.OC(=O)/C=C/C(=O)O
Title of publication	The 2:1 adducts of (benzoylmethylene)triphenylphosphorane with fumaric and terephthalic acids
Authors of publication	Elinor C. Spencer; M. Baby Mariyatra; Judith A. K. Howard; K. Panchanatheswaran
Journal of publication	Acta Crystallographica Section C
Year of publication	2004
Journal volume	60
Journal issue	11
Pages of publication	o839 - o842
a	13.0883 ± 0.0006 Å
b	9.7883 ± 0.0005 Å
c	17.997 ± 0.0009 Å
α	90°
β	102.5 ± 0.002°
γ	90°
Cell volume	2250.98 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0482
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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