Crystallography Open Database

Information card for entry 7222028

7222027 << 7222028 >> 7222029

Preview

Coordinates	7222028.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H37 N O3
Calculated formula	C30 H37 N O3
SMILES	[NH3+]Cc1ccccc1.O=C(c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccc(cc1)C(=O)[O-]
Title of publication	Structural transformations in crystals induced by radiation and pressure. Part 2. The path of a photochemical intramolecular reaction in crystals at different pressures
Authors of publication	Konieczny, K.; Bąkowicz, J.; Turowska-Tyrk, I.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	40
Pages of publication	7693
a	6.0695 ± 0.0004 Å
b	8.3911 ± 0.0007 Å
c	26.115 ± 0.006 Å
α	89.456 ± 0.012°
β	84.079 ± 0.012°
γ	76.113 ± 0.006°
Cell volume	1284.1 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Cell measurement pressure	300000 kPa
Ambient diffracton pressure	300000 kPa
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1794
Residual factor for significantly intense reflections	0.0858
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.237
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	No

Version history

Revision	Date	Message	Files
171090 (current)	2015-12-09	cif/ Updating files of 7222028, 7222029, 7222030, 7222031, 7222032, 7222033, 7222034, 7222035 Original log message: Adding full bibliography for 7222028--7222035.cif.	7222028.cif
155184	2015-09-08	cif/ Adding structures of 7222028, 7222029, 7222030, 7222031, 7222032, 7222033, 7222034, 7222035 via cif-deposit CGI script.	7222028.cif