Crystallography Open Database

Information card for entry 7252059

7252058 << 7252059 >> 7252060

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Coordinates	7252059.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	D2PNDI.3FAH
Formula	C27 H18 N4 O10
Calculated formula	C27 H18 N4 O10
Title of publication	Positional Isomerism and Short Hydrogen Bonds Govern Photochromic Behaviour in dipyridyl-NDI…Formic Acid Co-crystals
Authors of publication	Ishaq, Adnan; Male, Louise; Champness, Neil R.
Journal of publication	CrystEngComm
Year of publication	2026
a	14.6846 ± 0.0001 Å
b	16.1527 ± 0.0001 Å
c	20.7724 ± 0.0002 Å
α	90°
β	92.224 ± 0.001°
γ	90°
Cell volume	4923.42 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.1132
Weighted residual factors for significantly intense reflections	0.3335
Weighted residual factors for all reflections included in the refinement	0.3408
Goodness-of-fit parameter for all reflections included in the refinement	1.282
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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