Crystallography Open Database

Information card for entry 7215527

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Coordinates	7215527.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 O4
Calculated formula	C12 H6 O4
Title of publication	Hydrogen-bond network in isomeric phenylenedipropynoic acids and their DABCO salts. Water mediated helical hydrogen bond motifs
Authors of publication	Saravanakumar, Rajendran; Varghese, Babu; Sankararaman, Sethuraman
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	2
Pages of publication	337 - 346
a	3.799 ± 0.0003 Å
b	10.4652 ± 0.0009 Å
c	12.4395 ± 0.001 Å
α	90°
β	90.309 ± 0.006°
γ	90°
Cell volume	494.55 ± 0.07 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	3
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	0.0919
Residual factor for significantly intense reflections	0.0683
Weighted residual factors for significantly intense reflections	0.1602
Weighted residual factors for all reflections included in the refinement	0.1736
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7200490
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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