Crystallography Open Database

Information card for entry 7034570

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Coordinates	7034570.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3
Formula	C18 H22 Br Ca N4 O6
Calculated formula	C18 H22 Br Ca N4 O6
Title of publication	Photoluminescent calcium azolium carboxylates with diversified calcium coordination geometry and thermal stability.
Authors of publication	Suresh, Paladugu; Naga Babu, Chatla; Sampath, Natarajan; Prabusankar, Ganesan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	16
Pages of publication	7338 - 7346
a	11.8051 ± 0.0015 Å
b	14.1508 ± 0.0016 Å
c	7.6915 ± 0.0005 Å
α	90°
β	91.038 ± 0.009°
γ	90°
Cell volume	1284.7 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
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	0.0963
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1975
Weighted residual factors for all reflections included in the refinement	0.2293
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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