Crystallography Open Database

Information card for entry 7121878

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Structure parameters

Formula	C14 H16 Cl2 N2 O6
Calculated formula	C14 H16 Cl2 N2 O6
Title of publication	Drastic rearrangement of self-assembled hydrogen-bonded tapes in a molecular crystal.
Authors of publication	Donoshita, Masaki; Hayashi, Mikihiro; Ikeda, Ryuichi; Yoshida, Yukihiro; Morikawa, Shota; Sugimoto, Kunihisa; Kitagawa, Hiroshi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	62
Pages of publication	8571 - 8574
a	8.1575 ± 0.0009 Å
b	10.3671 ± 0.0012 Å
c	11.0921 ± 0.0013 Å
α	74.29 ± 0.005°
β	75.655 ± 0.005°
γ	67.442 ± 0.005°
Cell volume	822.93 ± 0.17 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0988
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1131
Weighted residual factors for all reflections included in the refinement	0.1333
Goodness-of-fit parameter for all reflections included in the refinement	0.946
Diffraction radiation wavelength	0.70301 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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